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

C12H14N4S — CID 55154489

IUPAC1-[(4-ethylphenyl)methyl]-1,2,4-triazole-3-carbothioamide
SMILESCCc1ccc(Cn2cnc(C(N)=S)n2)cc1
InChIInChI=1S/C12H14N4S/c1-2-9-3-5-10(6-4-9)7-16-8-14-12(15-16)11(13)17/h3-6,8H,2,7H2,1H3,(H2,13,17)
InChIKeyKEKMUOJFHVWMJP-UHFFFAOYSA-N
MW246.34 g/mol
LogP1.52
Rot. Bonds4

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

1-[(4-ethylphenyl)methyl]-1,2,4-triazole-3-carbothioamide (PubChem CID 55154489) has the molecular formula C12H14N4S and a molecular weight of 246.34 g/mol. Its IUPAC name is 1-[(4-ethylphenyl)methyl]-1,2,4-triazole-3-carbothioamide.

Molecular Properties

Compound Name1-[(4-ethylphenyl)methyl]-1,2,4-triazole-3-carbothioamide
PubChem CID55154489
Molecular FormulaC12H14N4S
Molecular Weight246.34 g/mol
Exact Mass246.09
IUPAC Name1-[(4-ethylphenyl)methyl]-1,2,4-triazole-3-carbothioamide
SMILESCCc1ccc(Cn2cnc(C(N)=S)n2)cc1
InChIInChI=1S/C12H14N4S/c1-2-9-3-5-10(6-4-9)7-16-8-14-12(15-16)11(13)17/h3-6,8H,2,7H2,1H3,(H2,13,17)
InChIKeyKEKMUOJFHVWMJP-UHFFFAOYSA-N
XLogP1.52
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.34
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-ethylphenyl)methyl]-1,2,4-triazole-3-carbothioamide?
The IUPAC name of 1-[(4-ethylphenyl)methyl]-1,2,4-triazole-3-carbothioamide (CID 55154489) is 1-[(4-ethylphenyl)methyl]-1,2,4-triazole-3-carbothioamide.
What is the SMILES notation for 1-[(4-ethylphenyl)methyl]-1,2,4-triazole-3-carbothioamide?
The canonical SMILES for 1-[(4-ethylphenyl)methyl]-1,2,4-triazole-3-carbothioamide is CCc1ccc(Cn2cnc(C(N)=S)n2)cc1.
What is the InChIKey of 1-[(4-ethylphenyl)methyl]-1,2,4-triazole-3-carbothioamide?
The InChIKey is KEKMUOJFHVWMJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4S/c1-2-9-3-5-10(6-4-9)7-16-8-14-12(15-16)11(13)17/h3-6,8H,2,7H2,1H3,(H2,13,17).
What are the key properties of 1-[(4-ethylphenyl)methyl]-1,2,4-triazole-3-carbothioamide?
1-[(4-ethylphenyl)methyl]-1,2,4-triazole-3-carbothioamide has a molecular weight of 246.34 g/mol, XLogP of 1.52, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-ethylphenyl)methyl]-1,2,4-triazole-3-carbothioamide is sourced from PubChem (CID 55154489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).