4-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)phenol

C16H15N3OS — CID 865786

IUPAC4-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)phenol
SMILESCn1c(SCc2ccccc2)nnc1-c1ccc(O)cc1
InChIInChI=1S/C16H15N3OS/c1-19-15(13-7-9-14(20)10-8-13)17-18-16(19)21-11-12-5-3-2-4-6-12/h2-10,20H,11H2,1H3
InChIKeyGISVXBSFZMKOTI-UHFFFAOYSA-N
MW297.38 g/mol
LogP3.48
Rot. Bonds4

About 4-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)phenol

4-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)phenol (PubChem CID 865786) has the molecular formula C16H15N3OS and a molecular weight of 297.38 g/mol. Its IUPAC name is 4-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)phenol.

Molecular Properties

Compound Name4-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)phenol
PubChem CID865786
Molecular FormulaC16H15N3OS
Molecular Weight297.38 g/mol
Exact Mass297.09
IUPAC Name4-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)phenol
SMILESCn1c(SCc2ccccc2)nnc1-c1ccc(O)cc1
InChIInChI=1S/C16H15N3OS/c1-19-15(13-7-9-14(20)10-8-13)17-18-16(19)21-11-12-5-3-2-4-6-12/h2-10,20H,11H2,1H3
InChIKeyGISVXBSFZMKOTI-UHFFFAOYSA-N
XLogP3.48
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)phenol 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

4-benzyl-3-[(4-methoxybenzyl)thio]-5-phenyl-4H-1,2,4-triazole
CID 1327826
4H-1,2,4-Triazole, 3-(4-methoxyphenyl)-4-methyl-5-(methylthio)-
CID 647629
3-(4-Methoxyphenyl)-4-methyl-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazole
CID 3228108
2-(5,6-Dihydro-6-methylthiazolo(2,3-c)-1,2,4-triazol-3-yl)phenol
CID 355466
3-({[5-(2-hydroxyphenyl)-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)benzonitrile
CID 713086
4-[(6-Phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl)methyl]phenol
CID 59339276
2-[4-Benzyl-5-(2-morpholin-4-yl-ethylsulfanyl)-4H-[1,2,4]triazol-3-yl]-phenol
CID 649060
[5-(2-Hydroxy-phenyl)-4-(2-methoxy-ethyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-acetonitrile
CID 653578
3-(benzylsulfanyl)-5-(4-methoxyphenyl)-4H-1,2,4-triazol-4-amine
CID 662589
N-benzyl-2-((4-ethyl-5-(2-hydroxyphenyl)-4H-1,2,4-triazol-3-yl)thio)acetamide
CID 1253378
{[4-benzyl-5-(4-ethoxyphenyl)-4H-1,2,4-triazol-3-yl]thio}acetic acid
CID 2219933
2-[(4-Ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanol
CID 4264330

Frequently Asked Questions

What is the IUPAC name of 4-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)phenol?
The IUPAC name of 4-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)phenol (CID 865786) is 4-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)phenol.
What is the SMILES notation for 4-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)phenol?
The canonical SMILES for 4-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)phenol is Cn1c(SCc2ccccc2)nnc1-c1ccc(O)cc1.
What is the InChIKey of 4-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)phenol?
The InChIKey is GISVXBSFZMKOTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3OS/c1-19-15(13-7-9-14(20)10-8-13)17-18-16(19)21-11-12-5-3-2-4-6-12/h2-10,20H,11H2,1H3.
What are the key properties of 4-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)phenol?
4-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)phenol has a molecular weight of 297.38 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)phenol is sourced from PubChem (CID 865786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).