1-[(3,4-dimethylphenyl)methyl]-1,2,4-triazole-3-carbothioamide

C12H14N4S — CID 62950906

IUPAC1-[(3,4-dimethylphenyl)methyl]-1,2,4-triazole-3-carbothioamide
SMILESCc1ccc(Cn2cnc(C(N)=S)n2)cc1C
InChIInChI=1S/C12H14N4S/c1-8-3-4-10(5-9(8)2)6-16-7-14-12(15-16)11(13)17/h3-5,7H,6H2,1-2H3,(H2,13,17)
InChIKeyRXQNCLOXEFRINM-UHFFFAOYSA-N
MW246.34 g/mol
LogP1.58
Rot. Bonds3

About 1-[(3,4-dimethylphenyl)methyl]-1,2,4-triazole-3-carbothioamide

1-[(3,4-dimethylphenyl)methyl]-1,2,4-triazole-3-carbothioamide (PubChem CID 62950906) has the molecular formula C12H14N4S and a molecular weight of 246.34 g/mol. Its IUPAC name is 1-[(3,4-dimethylphenyl)methyl]-1,2,4-triazole-3-carbothioamide.

Molecular Properties

Compound Name1-[(3,4-dimethylphenyl)methyl]-1,2,4-triazole-3-carbothioamide
PubChem CID62950906
Molecular FormulaC12H14N4S
Molecular Weight246.34 g/mol
Exact Mass246.09
IUPAC Name1-[(3,4-dimethylphenyl)methyl]-1,2,4-triazole-3-carbothioamide
SMILESCc1ccc(Cn2cnc(C(N)=S)n2)cc1C
InChIInChI=1S/C12H14N4S/c1-8-3-4-10(5-9(8)2)6-16-7-14-12(15-16)11(13)17/h3-5,7H,6H2,1-2H3,(H2,13,17)
InChIKeyRXQNCLOXEFRINM-UHFFFAOYSA-N
XLogP1.58
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.34
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(3,4-dimethoxyphenyl)methyl]-1,2,4-triazole-3-carbothioamide
CID 62950166
1-[(4-ethylphenyl)methyl]-1,2,4-triazole-3-carbothioamide
CID 55154489
1-[(3-fluoro-4-methoxyphenyl)methyl]-1,2,4-triazole-3-carbothioamide
CID 62950536
1-(thiophen-3-ylmethyl)-1,2,4-triazole-3-carbothioamide
CID 62949436
1-(pyridin-3-ylmethyl)-1,2,4-triazole-3-carbothioamide
CID 62949800
1-[[4-(trifluoromethoxy)phenyl]methyl]-1,2,4-triazole-3-carbothioamide
CID 62949802
1-[(2,5-difluorophenyl)methyl]-1,2,4-triazole-3-carbothioamide
CID 62950000
1-(2,2-difluoroethyl)-1,2,4-triazole-3-carbothioamide
CID 62951450
1-(3,4-dimethylphenyl)-3-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]thiourea
CID 17298913
2-[4-[(3,4-dimethylphenyl)methyl]piperazin-1-yl]propanethioamide
CID 63341956
1-[2-(2-methylimidazol-1-yl)ethyl]-1,2,4-triazole-3-carbothioamide
CID 62949442
1-[(3,4-dimethylphenyl)methyl]imidazol-2-amine
CID 60861612

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dimethylphenyl)methyl]-1,2,4-triazole-3-carbothioamide?
The IUPAC name of 1-[(3,4-dimethylphenyl)methyl]-1,2,4-triazole-3-carbothioamide (CID 62950906) is 1-[(3,4-dimethylphenyl)methyl]-1,2,4-triazole-3-carbothioamide.
What is the SMILES notation for 1-[(3,4-dimethylphenyl)methyl]-1,2,4-triazole-3-carbothioamide?
The canonical SMILES for 1-[(3,4-dimethylphenyl)methyl]-1,2,4-triazole-3-carbothioamide is Cc1ccc(Cn2cnc(C(N)=S)n2)cc1C.
What is the InChIKey of 1-[(3,4-dimethylphenyl)methyl]-1,2,4-triazole-3-carbothioamide?
The InChIKey is RXQNCLOXEFRINM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4S/c1-8-3-4-10(5-9(8)2)6-16-7-14-12(15-16)11(13)17/h3-5,7H,6H2,1-2H3,(H2,13,17).
What are the key properties of 1-[(3,4-dimethylphenyl)methyl]-1,2,4-triazole-3-carbothioamide?
1-[(3,4-dimethylphenyl)methyl]-1,2,4-triazole-3-carbothioamide has a molecular weight of 246.34 g/mol, XLogP of 1.58, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dimethylphenyl)methyl]-1,2,4-triazole-3-carbothioamide is sourced from PubChem (CID 62950906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).