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

C18H19N3OS — CID 20896452

IUPAC2-[(4,5-dibenzyl-1,2,4-triazol-3-yl)sulfanyl]ethanol
SMILESOCCSc1nnc(Cc2ccccc2)n1Cc1ccccc1
InChIInChI=1S/C18H19N3OS/c22-11-12-23-18-20-19-17(13-15-7-3-1-4-8-15)21(18)14-16-9-5-2-6-10-16/h1-10,22H,11-14H2
InChIKeyULLFGSHMZHSFQN-UHFFFAOYSA-N
MW325.44 g/mol
LogP3.00
Rot. Bonds7

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

2-[(4,5-dibenzyl-1,2,4-triazol-3-yl)sulfanyl]ethanol (PubChem CID 20896452) has the molecular formula C18H19N3OS and a molecular weight of 325.44 g/mol. Its IUPAC name is 2-[(4,5-dibenzyl-1,2,4-triazol-3-yl)sulfanyl]ethanol.

Molecular Properties

Compound Name2-[(4,5-dibenzyl-1,2,4-triazol-3-yl)sulfanyl]ethanol
PubChem CID20896452
Molecular FormulaC18H19N3OS
Molecular Weight325.44 g/mol
Exact Mass325.12
IUPAC Name2-[(4,5-dibenzyl-1,2,4-triazol-3-yl)sulfanyl]ethanol
SMILESOCCSc1nnc(Cc2ccccc2)n1Cc1ccccc1
InChIInChI=1S/C18H19N3OS/c22-11-12-23-18-20-19-17(13-15-7-3-1-4-8-15)21(18)14-16-9-5-2-6-10-16/h1-10,22H,11-14H2
InChIKeyULLFGSHMZHSFQN-UHFFFAOYSA-N
XLogP3.00
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.44
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-benzyl-4-propyl-5-propylsulfanyl-1,2,4-triazole
CID 126108779
2-[(4,5-dibenzyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-fluorophenyl)acetamide
CID 1170227
(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl-trimethylsilane
CID 56570814
[2-[(4,5-dibenzyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone
CID 83290431
2-[(4,5-dibenzyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 1170222
2-[(4,5-dibenzyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylcyclohexyl)acetamide
CID 3167584
3-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
CID 30548685
3-benzyl-5-(2-phenoxyethylsulfanyl)-4-propyl-1,2,4-triazole
CID 126100832
2-[(4,5-dibenzyl-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 1130205
[2-[(4,5-dibenzyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 83283661
3-benzyl-4-ethyl-5-[2-(2-methylphenoxy)ethylsulfanyl]-1,2,4-triazole
CID 112776985
3-benzyl-4-ethyl-5-[2-(4-methylphenoxy)ethylsulfanyl]-1,2,4-triazole
CID 126115239

Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dibenzyl-1,2,4-triazol-3-yl)sulfanyl]ethanol?
The IUPAC name of 2-[(4,5-dibenzyl-1,2,4-triazol-3-yl)sulfanyl]ethanol (CID 20896452) is 2-[(4,5-dibenzyl-1,2,4-triazol-3-yl)sulfanyl]ethanol.
What is the SMILES notation for 2-[(4,5-dibenzyl-1,2,4-triazol-3-yl)sulfanyl]ethanol?
The canonical SMILES for 2-[(4,5-dibenzyl-1,2,4-triazol-3-yl)sulfanyl]ethanol is OCCSc1nnc(Cc2ccccc2)n1Cc1ccccc1.
What is the InChIKey of 2-[(4,5-dibenzyl-1,2,4-triazol-3-yl)sulfanyl]ethanol?
The InChIKey is ULLFGSHMZHSFQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3OS/c22-11-12-23-18-20-19-17(13-15-7-3-1-4-8-15)21(18)14-16-9-5-2-6-10-16/h1-10,22H,11-14H2.
What are the key properties of 2-[(4,5-dibenzyl-1,2,4-triazol-3-yl)sulfanyl]ethanol?
2-[(4,5-dibenzyl-1,2,4-triazol-3-yl)sulfanyl]ethanol has a molecular weight of 325.44 g/mol, XLogP of 3.00, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-dibenzyl-1,2,4-triazol-3-yl)sulfanyl]ethanol is sourced from PubChem (CID 20896452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).