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

C17H16ClN3OS — CID 110884576

IUPAC1-(4-chlorophenyl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanol
SMILESCn1c(SCC(O)c2ccc(Cl)cc2)nnc1-c1ccccc1
InChIInChI=1S/C17H16ClN3OS/c1-21-16(13-5-3-2-4-6-13)19-20-17(21)23-11-15(22)12-7-9-14(18)10-8-12/h2-10,15,22H,11H2,1H3
InChIKeyCYSHNXWWVWZFCK-UHFFFAOYSA-N
MW345.86 g/mol
LogP3.96
Rot. Bonds5

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

1-(4-chlorophenyl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanol (PubChem CID 110884576) has the molecular formula C17H16ClN3OS and a molecular weight of 345.86 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanol.

Molecular Properties

Compound Name1-(4-chlorophenyl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanol
PubChem CID110884576
Molecular FormulaC17H16ClN3OS
Molecular Weight345.86 g/mol
Exact Mass345.07
IUPAC Name1-(4-chlorophenyl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanol
SMILESCn1c(SCC(O)c2ccc(Cl)cc2)nnc1-c1ccccc1
InChIInChI=1S/C17H16ClN3OS/c1-21-16(13-5-3-2-4-6-13)19-20-17(21)23-11-15(22)12-7-9-14(18)10-8-12/h2-10,15,22H,11H2,1H3
InChIKeyCYSHNXWWVWZFCK-UHFFFAOYSA-N
XLogP3.96
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.86
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-(4-chlorophenyl)-2-[(4-methyl-5-phenyl-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

1-(4-chlorophenyl)-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanol
CID 110884756
(1R)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanol
CID 2479408
2-[(4-methyl-5-naphthalen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanol
CID 2812942
1-(4-chlorophenyl)-2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanol
CID 112812101
1-(4-fluorophenyl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanol
CID 110883435
1-(4-fluoro-2-methylphenyl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanol
CID 111629924
3-(4-chlorophenyl)-4-methyl-5-[(1S)-1-phenylethyl]sulfanyl-1,2,4-triazole
CID 2551331
1-(4-chlorophenyl)-3-[[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]urea
CID 2813702
3-(4-chlorophenyl)-5-[(2-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 1129848
1-(2-chlorophenyl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 7895410
2-[[5-(2-aminoethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanol;hydrochloride
CID 154908685
2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-3-oxo-1-phenylbutan-2-yl]acetamide
CID 41112242

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanol?
The IUPAC name of 1-(4-chlorophenyl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanol (CID 110884576) is 1-(4-chlorophenyl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanol.
What is the SMILES notation for 1-(4-chlorophenyl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanol?
The canonical SMILES for 1-(4-chlorophenyl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanol is Cn1c(SCC(O)c2ccc(Cl)cc2)nnc1-c1ccccc1.
What is the InChIKey of 1-(4-chlorophenyl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanol?
The InChIKey is CYSHNXWWVWZFCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3OS/c1-21-16(13-5-3-2-4-6-13)19-20-17(21)23-11-15(22)12-7-9-14(18)10-8-12/h2-10,15,22H,11H2,1H3.
What are the key properties of 1-(4-chlorophenyl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanol?
1-(4-chlorophenyl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanol has a molecular weight of 345.86 g/mol, XLogP of 3.96, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanol is sourced from PubChem (CID 110884576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).