1-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-[(4-methylphenyl)-phenylmethoxy]propan-2-ol

C26H27N3O3S — CID 112796264

IUPAC1-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-[(4-methylphenyl)-phenylmethoxy]propan-2-ol
SMILESCOc1ccc(-c2nc(SCC(O)COC(c3ccccc3)c3ccc(C)cc3)n[nH]2)cc1
InChIInChI=1S/C26H27N3O3S/c1-18-8-10-20(11-9-18)24(19-6-4-3-5-7-19)32-16-22(30)17-33-26-27-25(28-29-26)21-12-14-23(31-2)15-13-21/h3-15,22,24,30H,16-17H2,1-2H3,(H,27,28,29)
InChIKeyLRBMNLHWALUDFW-UHFFFAOYSA-N
MW461.59 g/mol
LogP5.05
Rot. Bonds10

About 1-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-[(4-methylphenyl)-phenylmethoxy]propan-2-ol

1-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-[(4-methylphenyl)-phenylmethoxy]propan-2-ol (PubChem CID 112796264) has the molecular formula C26H27N3O3S and a molecular weight of 461.59 g/mol. Its IUPAC name is 1-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-[(4-methylphenyl)-phenylmethoxy]propan-2-ol.

Molecular Properties

Compound Name1-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-[(4-methylphenyl)-phenylmethoxy]propan-2-ol
PubChem CID112796264
Molecular FormulaC26H27N3O3S
Molecular Weight461.59 g/mol
Exact Mass461.18
IUPAC Name1-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-[(4-methylphenyl)-phenylmethoxy]propan-2-ol
SMILESCOc1ccc(-c2nc(SCC(O)COC(c3ccccc3)c3ccc(C)cc3)n[nH]2)cc1
InChIInChI=1S/C26H27N3O3S/c1-18-8-10-20(11-9-18)24(19-6-4-3-5-7-19)32-16-22(30)17-33-26-27-25(28-29-26)21-12-14-23(31-2)15-13-21/h3-15,22,24,30H,16-17H2,1-2H3,(H,27,28,29)
InChIKeyLRBMNLHWALUDFW-UHFFFAOYSA-N
XLogP5.05
TPSA80.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.59
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-[(4-methylphenyl)-phenylmethoxy]propan-2-ol with MolForge

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Related Compounds

(2S)-1-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3-[(R)-(4-methylphenyl)-phenylmethoxy]propan-2-ol
CID 26486553
3-benzhydrylsulfanyl-5-(4-methoxyphenyl)-1H-1,2,4-triazole
CID 7906363
1-(2-fluorophenyl)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanol
CID 110885759
1-phenylmethoxy-3-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol
CID 47010267
3-ethylsulfanyl-5-(4-methoxyphenyl)-1H-1,2,4-triazole
CID 7896768
2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-phenylethyl]acetamide
CID 7901436
2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-[(1S)-1-phenylethyl]acetamide
CID 9458841
N-[2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzamide
CID 7896619
5-(4-methylphenyl)-3-(2-phenoxyethylsulfanyl)-1H-1,2,4-triazole
CID 7557018
1-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
CID 7896774
5-(4-methylphenyl)-3-(3-phenoxypropylsulfanyl)-1H-1,2,4-triazole
CID 8951172
(2S)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethyl-2-phenylacetamide
CID 7716064

Frequently Asked Questions

What is the IUPAC name of 1-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-[(4-methylphenyl)-phenylmethoxy]propan-2-ol?
The IUPAC name of 1-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-[(4-methylphenyl)-phenylmethoxy]propan-2-ol (CID 112796264) is 1-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-[(4-methylphenyl)-phenylmethoxy]propan-2-ol.
What is the SMILES notation for 1-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-[(4-methylphenyl)-phenylmethoxy]propan-2-ol?
The canonical SMILES for 1-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-[(4-methylphenyl)-phenylmethoxy]propan-2-ol is COc1ccc(-c2nc(SCC(O)COC(c3ccccc3)c3ccc(C)cc3)n[nH]2)cc1.
What is the InChIKey of 1-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-[(4-methylphenyl)-phenylmethoxy]propan-2-ol?
The InChIKey is LRBMNLHWALUDFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O3S/c1-18-8-10-20(11-9-18)24(19-6-4-3-5-7-19)32-16-22(30)17-33-26-27-25(28-29-26)21-12-14-23(31-2)15-13-21/h3-15,22,24,30H,16-17H2,1-2H3,(H,27,28,29).
What are the key properties of 1-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-[(4-methylphenyl)-phenylmethoxy]propan-2-ol?
1-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-[(4-methylphenyl)-phenylmethoxy]propan-2-ol has a molecular weight of 461.59 g/mol, XLogP of 5.05, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-[(4-methylphenyl)-phenylmethoxy]propan-2-ol is sourced from PubChem (CID 112796264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).