3-(benzotriazol-1-ylmethyl)-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione

C16H14N6S — CID 14448176

IUPAC3-(benzotriazol-1-ylmethyl)-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione
SMILESCc1ccc(-n2c(Cn3nnc4ccccc43)n[nH]c2=S)cc1
InChIInChI=1S/C16H14N6S/c1-11-6-8-12(9-7-11)22-15(18-19-16(22)23)10-21-14-5-3-2-4-13(14)17-20-21/h2-9H,10H2,1H3,(H,19,23)
InChIKeyPKFQPLNLEOIJAN-UHFFFAOYSA-N
MW322.40 g/mol
LogP3.03
Rot. Bonds3

About 3-(benzotriazol-1-ylmethyl)-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione

3-(benzotriazol-1-ylmethyl)-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 14448176) has the molecular formula C16H14N6S and a molecular weight of 322.40 g/mol. Its IUPAC name is 3-(benzotriazol-1-ylmethyl)-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(benzotriazol-1-ylmethyl)-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione
PubChem CID14448176
Molecular FormulaC16H14N6S
Molecular Weight322.40 g/mol
Exact Mass322.10
IUPAC Name3-(benzotriazol-1-ylmethyl)-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione
SMILESCc1ccc(-n2c(Cn3nnc4ccccc43)n[nH]c2=S)cc1
InChIInChI=1S/C16H14N6S/c1-11-6-8-12(9-7-11)22-15(18-19-16(22)23)10-21-14-5-3-2-4-13(14)17-20-21/h2-9H,10H2,1H3,(H,19,23)
InChIKeyPKFQPLNLEOIJAN-UHFFFAOYSA-N
XLogP3.03
TPSA64.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.40
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 3-(benzotriazol-1-ylmethyl)-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione 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-(benzotriazol-1-ylmethyl)-4-(3-chlorophenyl)-1H-1,2,4-triazole-5-thione
CID 57343408
3-(benzotriazol-1-ylmethyl)-4-butyl-1H-1,2,4-triazole-5-thione
CID 14448175
1-[3-(benzotriazol-1-ylmethyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-3-chloro-4-(3-methylphenyl)azetidin-2-one
CID 24740293
1-[3-(benzotriazol-1-ylmethyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-3-chloro-4-(4-methoxyphenyl)azetidin-2-one
CID 24740292
4-(4-methylphenyl)-3-(thiomorpholin-4-ylmethyl)-1H-1,2,4-triazole-5-thione
CID 791037
2-[[5-(benzotriazol-1-ylmethyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 648189
4-(4-methylphenyl)-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazole-5-thione
CID 11460397
3-[2-(4,5-diphenylimidazol-1-yl)ethyl]-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 1212037
3-(indol-1-ylmethyl)-4-phenyl-1H-1,2,4-triazole-5-thione
CID 10040809
3-(dimethoxyphosphinothioylsulfanylmethyl)-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 10642335
4-phenyl-3-(sulfanylmethyl)-1H-1,2,4-triazole-5-thione
CID 87897432
4-(4-ethylphenyl)-3-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-1H-1,2,4-triazole-5-thione
CID 1000431

Frequently Asked Questions

What is the IUPAC name of 3-(benzotriazol-1-ylmethyl)-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(benzotriazol-1-ylmethyl)-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione (CID 14448176) is 3-(benzotriazol-1-ylmethyl)-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(benzotriazol-1-ylmethyl)-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(benzotriazol-1-ylmethyl)-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione is Cc1ccc(-n2c(Cn3nnc4ccccc43)n[nH]c2=S)cc1.
What is the InChIKey of 3-(benzotriazol-1-ylmethyl)-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is PKFQPLNLEOIJAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N6S/c1-11-6-8-12(9-7-11)22-15(18-19-16(22)23)10-21-14-5-3-2-4-13(14)17-20-21/h2-9H,10H2,1H3,(H,19,23).
What are the key properties of 3-(benzotriazol-1-ylmethyl)-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione?
3-(benzotriazol-1-ylmethyl)-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 322.40 g/mol, XLogP of 3.03, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzotriazol-1-ylmethyl)-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 14448176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).