3-[2-(hydroxymethyl)-5-propan-2-yl-3-(pyridin-4-ylmethyl)imidazol-4-yl]sulfanylphenol;4-iodo-2-(phenylmethoxymethyl)-5-propan-2-yl-1H-imidazole;1-methoxy-3-[(3-methylphenyl)disulfanyl]benzene;3-methylbenzenethiol;4-(3-methylphenyl)sulfanyl-2-(phenylmethoxymethyl)-5-propan-2-yl-1H-imidazole;4-[[5-(3-methylphenyl)sulfanyl-2-(phenylmethoxymethyl)-4-propan-2-ylimidazol-1-yl]methyl]pyridine;[5-(3-methylphenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]methanol

C122H136IN13O7S7 — CID 159549424

IUPAC3-[2-(hydroxymethyl)-5-propan-2-yl-3-(pyridin-4-ylmethyl)imidazol-4-yl]sulfanylphenol;4-iodo-2-(phenylmethoxymethyl)-5-propan-2-yl-1H-imidazole;1-methoxy-3-[(3-methylphenyl)disulfanyl]benzene;3-methylbenzenethiol;4-(3-methylphenyl)sulfanyl-2-(phenylmethoxymethyl)-5-propan-2-yl-1H-imidazole;4-[[5-(3-methylphenyl)sulfanyl-2-(phenylmethoxymethyl)-4-propan-2-ylimidazol-1-yl]methyl]pyridine;[5-(3-methylphenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]methanol
SMILESCC(C)c1[nH]c(COCc2ccccc2)nc1I.CC(C)c1nc(CO)n(Cc2ccncc2)c1Sc1cccc(O)c1.COc1cccc(SSc2cccc(C)c2)c1.Cc1cccc(S)c1.Cc1cccc(Sc2c(C(C)C)nc(CO)n2Cc2ccncc2)c1.Cc1cccc(Sc2c(C(C)C)nc(COCc3ccccc3)n2Cc2ccncc2)c1.Cc1cccc(Sc2nc(COCc3ccccc3)[nH]c2C(C)C)c1
InChIInChI=1S/C27H29N3OS.C21H24N2OS.C20H23N3OS.C19H21N3O2S.C14H17IN2O.C14H14OS2.C7H8S/c1-20(2)26-27(32-24-11-7-8-21(3)16-24)30(17-22-12-14-28-15-13-22)25(29-26)19-31-18-23-9-5-4-6-10-23;1-15(2)20-21(25-18-11-7-8-16(3)12-18)23-19(22-20)14-24-13-17-9-5-4-6-10-17;1-14(2)19-20(25-17-6-4-5-15(3)11-17)23(18(13-24)22-19)12-16-7-9-21-10-8-16;1-13(2)18-19(25-16-5-3-4-15(24)10-16)22(17(12-23)21-18)11-14-6-8-20-9-7-14;1-10(2)13-14(15)17-12(16-13)9-18-8-11-6-4-3-5-7-11;1-11-5-3-7-13(9-11)16-17-14-8-4-6-12(10-14)15-2;1-6-3-2-4-7(8)5-6/h4-16,20H,17-19H2,1-3H3;4-12,15H,13-14H2,1-3H3,(H,22,23);4-11,14,24H,12-13H2,1-3H3;3-10,13,23-24H,11-12H2,1-2H3;3-7,10H,8-9H2,1-2H3,(H,16,17);3-10H,1-2H3;2-5,8H,1H3
InChIKeyMFEZUNRSJHDWGM-UHFFFAOYSA-N
MW2247.89 g/mol
LogP31.48
Rot. Bonds37

About 3-[2-(hydroxymethyl)-5-propan-2-yl-3-(pyridin-4-ylmethyl)imidazol-4-yl]sulfanylphenol;4-iodo-2-(phenylmethoxymethyl)-5-propan-2-yl-1H-imidazole;1-methoxy-3-[(3-methylphenyl)disulfanyl]benzene;3-methylbenzenethiol;4-(3-methylphenyl)sulfanyl-2-(phenylmethoxymethyl)-5-propan-2-yl-1H-imidazole;4-[[5-(3-methylphenyl)sulfanyl-2-(phenylmethoxymethyl)-4-propan-2-ylimidazol-1-yl]methyl]pyridine;[5-(3-methylphenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]methanol

3-[2-(hydroxymethyl)-5-propan-2-yl-3-(pyridin-4-ylmethyl)imidazol-4-yl]sulfanylphenol;4-iodo-2-(phenylmethoxymethyl)-5-propan-2-yl-1H-imidazole;1-methoxy-3-[(3-methylphenyl)disulfanyl]benzene;3-methylbenzenethiol;4-(3-methylphenyl)sulfanyl-2-(phenylmethoxymethyl)-5-propan-2-yl-1H-imidazole;4-[[5-(3-methylphenyl)sulfanyl-2-(phenylmethoxymethyl)-4-propan-2-ylimidazol-1-yl]methyl]pyridine;[5-(3-methylphenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]methanol (PubChem CID 159549424) has the molecular formula C122H136IN13O7S7 and a molecular weight of 2247.89 g/mol. Its IUPAC name is 3-[2-(hydroxymethyl)-5-propan-2-yl-3-(pyridin-4-ylmethyl)imidazol-4-yl]sulfanylphenol;4-iodo-2-(phenylmethoxymethyl)-5-propan-2-yl-1H-imidazole;1-methoxy-3-[(3-methylphenyl)disulfanyl]benzene;3-methylbenzenethiol;4-(3-methylphenyl)sulfanyl-2-(phenylmethoxymethyl)-5-propan-2-yl-1H-imidazole;4-[[5-(3-methylphenyl)sulfanyl-2-(phenylmethoxymethyl)-4-propan-2-ylimidazol-1-yl]methyl]pyridine;[5-(3-methylphenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]methanol.

Molecular Properties

Compound Name3-[2-(hydroxymethyl)-5-propan-2-yl-3-(pyridin-4-ylmethyl)imidazol-4-yl]sulfanylphenol;4-iodo-2-(phenylmethoxymethyl)-5-propan-2-yl-1H-imidazole;1-methoxy-3-[(3-methylphenyl)disulfanyl]benzene;3-methylbenzenethiol;4-(3-methylphenyl)sulfanyl-2-(phenylmethoxymethyl)-5-propan-2-yl-1H-imidazole;4-[[5-(3-methylphenyl)sulfanyl-2-(phenylmethoxymethyl)-4-propan-2-ylimidazol-1-yl]methyl]pyridine;[5-(3-methylphenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]methanol
PubChem CID159549424
Molecular FormulaC122H136IN13O7S7
Molecular Weight2247.89 g/mol
Exact Mass2245.78
IUPAC Name3-[2-(hydroxymethyl)-5-propan-2-yl-3-(pyridin-4-ylmethyl)imidazol-4-yl]sulfanylphenol;4-iodo-2-(phenylmethoxymethyl)-5-propan-2-yl-1H-imidazole;1-methoxy-3-[(3-methylphenyl)disulfanyl]benzene;3-methylbenzenethiol;4-(3-methylphenyl)sulfanyl-2-(phenylmethoxymethyl)-5-propan-2-yl-1H-imidazole;4-[[5-(3-methylphenyl)sulfanyl-2-(phenylmethoxymethyl)-4-propan-2-ylimidazol-1-yl]methyl]pyridine;[5-(3-methylphenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]methanol
SMILESCC(C)c1[nH]c(COCc2ccccc2)nc1I.CC(C)c1nc(CO)n(Cc2ccncc2)c1Sc1cccc(O)c1.COc1cccc(SSc2cccc(C)c2)c1.Cc1cccc(S)c1.Cc1cccc(Sc2c(C(C)C)nc(CO)n2Cc2ccncc2)c1.Cc1cccc(Sc2c(C(C)C)nc(COCc3ccccc3)n2Cc2ccncc2)c1.Cc1cccc(Sc2nc(COCc3ccccc3)[nH]c2C(C)C)c1
InChIInChI=1S/C27H29N3OS.C21H24N2OS.C20H23N3OS.C19H21N3O2S.C14H17IN2O.C14H14OS2.C7H8S/c1-20(2)26-27(32-24-11-7-8-21(3)16-24)30(17-22-12-14-28-15-13-22)25(29-26)19-31-18-23-9-5-4-6-10-23;1-15(2)20-21(25-18-11-7-8-16(3)12-18)23-19(22-20)14-24-13-17-9-5-4-6-10-17;1-14(2)19-20(25-17-6-4-5-15(3)11-17)23(18(13-24)22-19)12-16-7-9-21-10-8-16;1-13(2)18-19(25-16-5-3-4-15(24)10-16)22(17(12-23)21-18)11-14-6-8-20-9-7-14;1-10(2)13-14(15)17-12(16-13)9-18-8-11-6-4-3-5-7-11;1-11-5-3-7-13(9-11)16-17-14-8-4-6-12(10-14)15-2;1-6-3-2-4-7(8)5-6/h4-16,20H,17-19H2,1-3H3;4-12,15H,13-14H2,1-3H3,(H,22,23);4-11,14,24H,12-13H2,1-3H3;3-10,13,23-24H,11-12H2,1-2H3;3-7,10H,8-9H2,1-2H3,(H,16,17);3-10H,1-2H3;2-5,8H,1H3
InChIKeyMFEZUNRSJHDWGM-UHFFFAOYSA-N
XLogP31.48
TPSA247.10 Ų
H-Bond Donors6
H-Bond Acceptors25
Rotatable Bonds37
Heavy Atoms150
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002247.89
LogP ≤ 531.48
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 3-[2-(hydroxymethyl)-5-propan-2-yl-3-(pyridin-4-ylmethyl)imidazol-4-yl]sulfanylphenol;4-iodo-2-(phenylmethoxymethyl)-5-propan-2-yl-1H-imidazole;1-methoxy-3-[(3-methylphenyl)disulfanyl]benzene;3-methylbenzenethiol;4-(3-methylphenyl)sulfanyl-2-(phenylmethoxymethyl)-5-propan-2-yl-1H-imidazole;4-[[5-(3-methylphenyl)sulfanyl-2-(phenylmethoxymethyl)-4-propan-2-ylimidazol-1-yl]methyl]pyridine;[5-(3-methylphenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]methanol with MolForge

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Launch Full Analysis

Related Compounds

3-[2-(hydroxymethyl)-5-propan-2-yl-3-(pyridin-4-ylmethyl)imidazol-4-yl]sulfanylphenol
CID 59853453
1-(chloromethyl)-4-(diethoxyphosphorylmethoxy)benzene;[4-(diethoxyphosphorylmethoxy)phenyl]methanol;[1-[[4-(diethoxyphosphorylmethoxy)phenyl]methyl]-5-(3-methoxyphenyl)sulfanyl-4-propan-2-ylimidazol-2-yl]methanol;bis([1-[[4-(diethoxyphosphorylmethoxy)phenyl]methyl]-5-(3-methoxyphenyl)sulfanyl-4-propan-2-ylimidazol-2-yl]methyl carbamate);4-(3-methoxyphenyl)sulfanyl-2-(phenylmethoxymethyl)-5-propan-2-yl-1H-imidazole;[4-(3-methoxyphenyl)sulfanyl-5-propan-2-yl-1H-imidazol-2-yl]methanol;methyl 4-(diethoxyphosphorylmethoxy)benzoate;methyl 4-hydroxybenzoate
CID 158813620
5-[[5-(3,5-dichlorophenyl)sulfanyl-2-(phenylmethoxymethyl)-4-propan-2-ylimidazol-1-yl]methyl]-2-methoxypyridine
CID 22130117
4-methylsulfanyl-2-(phenylmethoxymethyl)-5-propan-2-yl-1H-imidazole;(4-methylsulfanyl-5-propan-2-yl-1H-imidazol-2-yl)methanol
CID 90843307
2-[5-(3,5-dimethylphenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]ethyl carbamate
CID 22130718
5-(3-nitrophenyl)sulfanyl-2-(phenylmethoxymethyl)-4-propan-2-yl-1-propylimidazole
CID 22130140
4-[[5-(3-chlorophenyl)sulfanyl-2-methyl-4-propan-2-ylimidazol-1-yl]methyl]pyridine;methanamine
CID 22130214
5-(3,5-dichlorophenyl)sulfanyl-2-[(4-methoxyphenyl)methoxymethyl]-1-methyl-4-propan-2-ylimidazole
CID 22130548
2-[5-(3,5-difluorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]ethanamine
CID 22130296
4-methyl-1,2-bis(phenylmethoxymethyl)-5-phenylsulfanylimidazole
CID 19002972
1-[5-(3,5-difluorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]-N-methylmethanamine
CID 54158729
[5-(3-nitrophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-3-ylmethyl)imidazol-2-yl]methanamine
CID 22130071

Frequently Asked Questions

What is the IUPAC name of 3-[2-(hydroxymethyl)-5-propan-2-yl-3-(pyridin-4-ylmethyl)imidazol-4-yl]sulfanylphenol;4-iodo-2-(phenylmethoxymethyl)-5-propan-2-yl-1H-imidazole;1-methoxy-3-[(3-methylphenyl)disulfanyl]benzene;3-methylbenzenethiol;4-(3-methylphenyl)sulfanyl-2-(phenylmethoxymethyl)-5-propan-2-yl-1H-imidazole;4-[[5-(3-methylphenyl)sulfanyl-2-(phenylmethoxymethyl)-4-propan-2-ylimidazol-1-yl]methyl]pyridine;[5-(3-methylphenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]methanol?
The IUPAC name of 3-[2-(hydroxymethyl)-5-propan-2-yl-3-(pyridin-4-ylmethyl)imidazol-4-yl]sulfanylphenol;4-iodo-2-(phenylmethoxymethyl)-5-propan-2-yl-1H-imidazole;1-methoxy-3-[(3-methylphenyl)disulfanyl]benzene;3-methylbenzenethiol;4-(3-methylphenyl)sulfanyl-2-(phenylmethoxymethyl)-5-propan-2-yl-1H-imidazole;4-[[5-(3-methylphenyl)sulfanyl-2-(phenylmethoxymethyl)-4-propan-2-ylimidazol-1-yl]methyl]pyridine;[5-(3-methylphenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]methanol (CID 159549424) is 3-[2-(hydroxymethyl)-5-propan-2-yl-3-(pyridin-4-ylmethyl)imidazol-4-yl]sulfanylphenol;4-iodo-2-(phenylmethoxymethyl)-5-propan-2-yl-1H-imidazole;1-methoxy-3-[(3-methylphenyl)disulfanyl]benzene;3-methylbenzenethiol;4-(3-methylphenyl)sulfanyl-2-(phenylmethoxymethyl)-5-propan-2-yl-1H-imidazole;4-[[5-(3-methylphenyl)sulfanyl-2-(phenylmethoxymethyl)-4-propan-2-ylimidazol-1-yl]methyl]pyridine;[5-(3-methylphenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]methanol.
What is the SMILES notation for 3-[2-(hydroxymethyl)-5-propan-2-yl-3-(pyridin-4-ylmethyl)imidazol-4-yl]sulfanylphenol;4-iodo-2-(phenylmethoxymethyl)-5-propan-2-yl-1H-imidazole;1-methoxy-3-[(3-methylphenyl)disulfanyl]benzene;3-methylbenzenethiol;4-(3-methylphenyl)sulfanyl-2-(phenylmethoxymethyl)-5-propan-2-yl-1H-imidazole;4-[[5-(3-methylphenyl)sulfanyl-2-(phenylmethoxymethyl)-4-propan-2-ylimidazol-1-yl]methyl]pyridine;[5-(3-methylphenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]methanol?
The canonical SMILES for 3-[2-(hydroxymethyl)-5-propan-2-yl-3-(pyridin-4-ylmethyl)imidazol-4-yl]sulfanylphenol;4-iodo-2-(phenylmethoxymethyl)-5-propan-2-yl-1H-imidazole;1-methoxy-3-[(3-methylphenyl)disulfanyl]benzene;3-methylbenzenethiol;4-(3-methylphenyl)sulfanyl-2-(phenylmethoxymethyl)-5-propan-2-yl-1H-imidazole;4-[[5-(3-methylphenyl)sulfanyl-2-(phenylmethoxymethyl)-4-propan-2-ylimidazol-1-yl]methyl]pyridine;[5-(3-methylphenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]methanol is CC(C)c1[nH]c(COCc2ccccc2)nc1I.CC(C)c1nc(CO)n(Cc2ccncc2)c1Sc1cccc(O)c1.COc1cccc(SSc2cccc(C)c2)c1.Cc1cccc(S)c1.Cc1cccc(Sc2c(C(C)C)nc(CO)n2Cc2ccncc2)c1.Cc1cccc(Sc2c(C(C)C)nc(COCc3ccccc3)n2Cc2ccncc2)c1.Cc1cccc(Sc2nc(COCc3ccccc3)[nH]c2C(C)C)c1.
What is the InChIKey of 3-[2-(hydroxymethyl)-5-propan-2-yl-3-(pyridin-4-ylmethyl)imidazol-4-yl]sulfanylphenol;4-iodo-2-(phenylmethoxymethyl)-5-propan-2-yl-1H-imidazole;1-methoxy-3-[(3-methylphenyl)disulfanyl]benzene;3-methylbenzenethiol;4-(3-methylphenyl)sulfanyl-2-(phenylmethoxymethyl)-5-propan-2-yl-1H-imidazole;4-[[5-(3-methylphenyl)sulfanyl-2-(phenylmethoxymethyl)-4-propan-2-ylimidazol-1-yl]methyl]pyridine;[5-(3-methylphenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]methanol?
The InChIKey is MFEZUNRSJHDWGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3OS.C21H24N2OS.C20H23N3OS.C19H21N3O2S.C14H17IN2O.C14H14OS2.C7H8S/c1-20(2)26-27(32-24-11-7-8-21(3)16-24)30(17-22-12-14-28-15-13-22)25(29-26)19-31-18-23-9-5-4-6-10-23;1-15(2)20-21(25-18-11-7-8-16(3)12-18)23-19(22-20)14-24-13-17-9-5-4-6-10-17;1-14(2)19-20(25-17-6-4-5-15(3)11-17)23(18(13-24)22-19)12-16-7-9-21-10-8-16;1-13(2)18-19(25-16-5-3-4-15(24)10-16)22(17(12-23)21-18)11-14-6-8-20-9-7-14;1-10(2)13-14(15)17-12(16-13)9-18-8-11-6-4-3-5-7-11;1-11-5-3-7-13(9-11)16-17-14-8-4-6-12(10-14)15-2;1-6-3-2-4-7(8)5-6/h4-16,20H,17-19H2,1-3H3;4-12,15H,13-14H2,1-3H3,(H,22,23);4-11,14,24H,12-13H2,1-3H3;3-10,13,23-24H,11-12H2,1-2H3;3-7,10H,8-9H2,1-2H3,(H,16,17);3-10H,1-2H3;2-5,8H,1H3.
What are the key properties of 3-[2-(hydroxymethyl)-5-propan-2-yl-3-(pyridin-4-ylmethyl)imidazol-4-yl]sulfanylphenol;4-iodo-2-(phenylmethoxymethyl)-5-propan-2-yl-1H-imidazole;1-methoxy-3-[(3-methylphenyl)disulfanyl]benzene;3-methylbenzenethiol;4-(3-methylphenyl)sulfanyl-2-(phenylmethoxymethyl)-5-propan-2-yl-1H-imidazole;4-[[5-(3-methylphenyl)sulfanyl-2-(phenylmethoxymethyl)-4-propan-2-ylimidazol-1-yl]methyl]pyridine;[5-(3-methylphenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]methanol?
3-[2-(hydroxymethyl)-5-propan-2-yl-3-(pyridin-4-ylmethyl)imidazol-4-yl]sulfanylphenol;4-iodo-2-(phenylmethoxymethyl)-5-propan-2-yl-1H-imidazole;1-methoxy-3-[(3-methylphenyl)disulfanyl]benzene;3-methylbenzenethiol;4-(3-methylphenyl)sulfanyl-2-(phenylmethoxymethyl)-5-propan-2-yl-1H-imidazole;4-[[5-(3-methylphenyl)sulfanyl-2-(phenylmethoxymethyl)-4-propan-2-ylimidazol-1-yl]methyl]pyridine;[5-(3-methylphenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]methanol has a molecular weight of 2247.89 g/mol, XLogP of 31.48, 37 rotatable bonds, 6 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(hydroxymethyl)-5-propan-2-yl-3-(pyridin-4-ylmethyl)imidazol-4-yl]sulfanylphenol;4-iodo-2-(phenylmethoxymethyl)-5-propan-2-yl-1H-imidazole;1-methoxy-3-[(3-methylphenyl)disulfanyl]benzene;3-methylbenzenethiol;4-(3-methylphenyl)sulfanyl-2-(phenylmethoxymethyl)-5-propan-2-yl-1H-imidazole;4-[[5-(3-methylphenyl)sulfanyl-2-(phenylmethoxymethyl)-4-propan-2-ylimidazol-1-yl]methyl]pyridine;[5-(3-methylphenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]methanol is sourced from PubChem (CID 159549424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).