2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanol

C17H17N3OS — CID 20896463

IUPAC2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanol
SMILESOCCSc1nnc(Cc2ccccc2)n1-c1ccccc1
InChIInChI=1S/C17H17N3OS/c21-11-12-22-17-19-18-16(13-14-7-3-1-4-8-14)20(17)15-9-5-2-6-10-15/h1-10,21H,11-13H2
InChIKeyVNTTYCHBVVUBGP-UHFFFAOYSA-N
MW311.41 g/mol
LogP2.94
Rot. Bonds6

About 2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanol

2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanol (PubChem CID 20896463) has the molecular formula C17H17N3OS and a molecular weight of 311.41 g/mol. Its IUPAC name is 2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanol.

Molecular Properties

Compound Name2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanol
PubChem CID20896463
Molecular FormulaC17H17N3OS
Molecular Weight311.41 g/mol
Exact Mass311.11
IUPAC Name2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanol
SMILESOCCSc1nnc(Cc2ccccc2)n1-c1ccccc1
InChIInChI=1S/C17H17N3OS/c21-11-12-22-17-19-18-16(13-14-7-3-1-4-8-14)20(17)15-9-5-2-6-10-15/h1-10,21H,11-13H2
InChIKeyVNTTYCHBVVUBGP-UHFFFAOYSA-N
XLogP2.94
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanol with MolForge

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Related Compounds

3-[5-Methylsulfanyl-4-(3,4,5-trimethylphenyl)-1,2,4-triazol-3-yl]propan-1-ol
CID 146037590
2-((5-Methyl-4-(4-methylphenyl)-4H-1,2,4-triazol-3-YL)thio)-N-phenylacetamide
CID 865210
2-((4,5-diphenyl-4H-1,2,4-triazol-3-yl)sulfanyl)acetic acid
CID 699546
N-(2-iodophenyl)-2-[[5-methyl-4-(p-tolyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16073593
3-Benzylsulfanyl-4-[2-(trifluoromethyl)phenyl]-5-undecyl-1,2,4-triazole
CID 2743644
3-[5-Methylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propan-1-ol
CID 155461366
3-[4-(3-Methylphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propan-1-ol
CID 155461374
3-(5-Methylsulfanyl-4-naphthalen-1-yl-1,2,4-triazol-3-yl)propan-1-ol
CID 155461385
(5-Benzyl-4-phenyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetic acid
CID 764336
2-[[(5-Methyl-4-phenyl-1,2,4-triazol-3-yl)thio]methyl]benzonitrile
CID 977415
(5-Benzyl-4-p-tolyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetic acid ethyl ester
CID 1144351
(5-Benzyl-4-p-tolyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetic acid methyl ester
CID 1144352

Frequently Asked Questions

What is the IUPAC name of 2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanol?
The IUPAC name of 2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanol (CID 20896463) is 2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanol.
What is the SMILES notation for 2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanol?
The canonical SMILES for 2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanol is OCCSc1nnc(Cc2ccccc2)n1-c1ccccc1.
What is the InChIKey of 2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanol?
The InChIKey is VNTTYCHBVVUBGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3OS/c21-11-12-22-17-19-18-16(13-14-7-3-1-4-8-14)20(17)15-9-5-2-6-10-15/h1-10,21H,11-13H2.
What are the key properties of 2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanol?
2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanol has a molecular weight of 311.41 g/mol, XLogP of 2.94, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanol is sourced from PubChem (CID 20896463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).