1-[[5-(3-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-3-(5,6-dimethylbenzimidazol-1-yl)propan-2-ol

C22H24ClN5OS — CID 78894775

IUPAC1-[[5-(3-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-3-(5,6-dimethylbenzimidazol-1-yl)propan-2-ol
SMILESCCn1c(SCC(O)Cn2cnc3cc(C)c(C)cc32)nnc1-c1cccc(Cl)c1
InChIInChI=1S/C22H24ClN5OS/c1-4-28-21(16-6-5-7-17(23)10-16)25-26-22(28)30-12-18(29)11-27-13-24-19-8-14(2)15(3)9-20(19)27/h5-10,13,18,29H,4,11-12H2,1-3H3
InChIKeyRDGFYGBUEGOLEY-UHFFFAOYSA-N
MW441.99 g/mol
LogP4.74
Rot. Bonds7

About 1-[[5-(3-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-3-(5,6-dimethylbenzimidazol-1-yl)propan-2-ol

1-[[5-(3-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-3-(5,6-dimethylbenzimidazol-1-yl)propan-2-ol (PubChem CID 78894775) has the molecular formula C22H24ClN5OS and a molecular weight of 441.99 g/mol. Its IUPAC name is 1-[[5-(3-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-3-(5,6-dimethylbenzimidazol-1-yl)propan-2-ol.

Molecular Properties

Compound Name1-[[5-(3-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-3-(5,6-dimethylbenzimidazol-1-yl)propan-2-ol
PubChem CID78894775
Molecular FormulaC22H24ClN5OS
Molecular Weight441.99 g/mol
Exact Mass441.14
IUPAC Name1-[[5-(3-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-3-(5,6-dimethylbenzimidazol-1-yl)propan-2-ol
SMILESCCn1c(SCC(O)Cn2cnc3cc(C)c(C)cc32)nnc1-c1cccc(Cl)c1
InChIInChI=1S/C22H24ClN5OS/c1-4-28-21(16-6-5-7-17(23)10-16)25-26-22(28)30-12-18(29)11-27-13-24-19-8-14(2)15(3)9-20(19)27/h5-10,13,18,29H,4,11-12H2,1-3H3
InChIKeyRDGFYGBUEGOLEY-UHFFFAOYSA-N
XLogP4.74
TPSA68.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.99
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-(5,6-dimethylbenzimidazol-1-yl)-3-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol
CID 78894209
1-(4-chlorophenyl)-2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanol
CID 112812101
N-(3-chlorophenyl)-2-[[5-(3-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2045585
2-[[5-(3-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2,6-di(propan-2-yl)phenyl]acetamide
CID 41231546
2-[3-(5,6-dimethylbenzimidazol-1-yl)-2-hydroxypropyl]sulfanyl-3-(3-hydroxypropyl)quinazolin-4-one
CID 112839857
2-[[5-(3-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methyl-1,2-oxazol-5-yl)acetamide
CID 30136711
3-(3-chlorophenyl)-4-ethyl-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazole
CID 112777063
4-[[5-(3-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
CID 7951794
1-[3-[[5-(3-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4-methoxyphenyl]ethanone
CID 7724073
N-(5-chloro-2,4-dimethoxyphenyl)-2-[[5-(3-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 24568848
2-[[5-(3-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylphenyl)acetamide
CID 3605129
2-[[2-[[5-(3-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide
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Frequently Asked Questions

What is the IUPAC name of 1-[[5-(3-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-3-(5,6-dimethylbenzimidazol-1-yl)propan-2-ol?
The IUPAC name of 1-[[5-(3-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-3-(5,6-dimethylbenzimidazol-1-yl)propan-2-ol (CID 78894775) is 1-[[5-(3-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-3-(5,6-dimethylbenzimidazol-1-yl)propan-2-ol.
What is the SMILES notation for 1-[[5-(3-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-3-(5,6-dimethylbenzimidazol-1-yl)propan-2-ol?
The canonical SMILES for 1-[[5-(3-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-3-(5,6-dimethylbenzimidazol-1-yl)propan-2-ol is CCn1c(SCC(O)Cn2cnc3cc(C)c(C)cc32)nnc1-c1cccc(Cl)c1.
What is the InChIKey of 1-[[5-(3-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-3-(5,6-dimethylbenzimidazol-1-yl)propan-2-ol?
The InChIKey is RDGFYGBUEGOLEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN5OS/c1-4-28-21(16-6-5-7-17(23)10-16)25-26-22(28)30-12-18(29)11-27-13-24-19-8-14(2)15(3)9-20(19)27/h5-10,13,18,29H,4,11-12H2,1-3H3.
What are the key properties of 1-[[5-(3-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-3-(5,6-dimethylbenzimidazol-1-yl)propan-2-ol?
1-[[5-(3-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-3-(5,6-dimethylbenzimidazol-1-yl)propan-2-ol has a molecular weight of 441.99 g/mol, XLogP of 4.74, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(3-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-3-(5,6-dimethylbenzimidazol-1-yl)propan-2-ol is sourced from PubChem (CID 78894775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).