4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzenecarbothioamide

C11H12N4S2 — CID 5273670

IUPAC4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzenecarbothioamide
SMILESCn1cnnc1SCc1ccc(C(N)=S)cc1
InChIInChI=1S/C11H12N4S2/c1-15-7-13-14-11(15)17-6-8-2-4-9(5-3-8)10(12)16/h2-5,7H,6H2,1H3,(H2,12,16)
InChIKeyHNQILKLGEOAWES-UHFFFAOYSA-N
MW264.38 g/mol
LogP1.74
Rot. Bonds4

About 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzenecarbothioamide

4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzenecarbothioamide (PubChem CID 5273670) has the molecular formula C11H12N4S2 and a molecular weight of 264.38 g/mol. Its IUPAC name is 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzenecarbothioamide.

Molecular Properties

Compound Name4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzenecarbothioamide
PubChem CID5273670
Molecular FormulaC11H12N4S2
Molecular Weight264.38 g/mol
Exact Mass264.05
IUPAC Name4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzenecarbothioamide
SMILESCn1cnnc1SCc1ccc(C(N)=S)cc1
InChIInChI=1S/C11H12N4S2/c1-15-7-13-14-11(15)17-6-8-2-4-9(5-3-8)10(12)16/h2-5,7H,6H2,1H3,(H2,12,16)
InChIKeyHNQILKLGEOAWES-UHFFFAOYSA-N
XLogP1.74
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.38
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzenecarbothioamide 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-(benzylsulfanyl)-4-methyl-4H-1,2,4-triazole
CID 780423
3-[(4-fluorobenzyl)sulfanyl]-N-(4-methylbenzyl)-4H-1,2,4-triazol-4-amine
CID 834052
3-(1-((4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl)ethyl)aniline
CID 61262025
4-[(4-Methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile
CID 2380776
4-(4H-[1,2,4]Triazol-3-ylsulfanylmethyl)-thiobenzamide
CID 5273665
3-(4H-[1,2,4]Triazol-3-ylsulfanylmethyl)-thiobenzamide
CID 5273666
4-Methyl-3-(3-phenylprop-2-enylsulfanyl)-1,2,4-triazole
CID 2729301
4-Methyl-3-(3-phenyl-allylsulfanyl)-4H-(1,2,4)triazole
CID 6270724
Benzyl 1,2,4-triazole-4-carbodithioate
CID 149324950
4-Methyl-3-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole
CID 9835228
Benzyl 4h-1,2,4-triazol-4-ylcarbamodithioate
CID 133064825
1-benzyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3]thiazin-4-ium isothiocyanate
CID 168353307

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzenecarbothioamide?
The IUPAC name of 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzenecarbothioamide (CID 5273670) is 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzenecarbothioamide.
What is the SMILES notation for 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzenecarbothioamide?
The canonical SMILES for 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzenecarbothioamide is Cn1cnnc1SCc1ccc(C(N)=S)cc1.
What is the InChIKey of 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzenecarbothioamide?
The InChIKey is HNQILKLGEOAWES-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4S2/c1-15-7-13-14-11(15)17-6-8-2-4-9(5-3-8)10(12)16/h2-5,7H,6H2,1H3,(H2,12,16).
What are the key properties of 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzenecarbothioamide?
4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzenecarbothioamide has a molecular weight of 264.38 g/mol, XLogP of 1.74, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzenecarbothioamide is sourced from PubChem (CID 5273670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).