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

C11H12N4OS — CID 62949986

IUPAC1-[(4-methoxyphenyl)methyl]-1,2,4-triazole-3-carbothioamide
SMILESCOc1ccc(Cn2cnc(C(N)=S)n2)cc1
InChIInChI=1S/C11H12N4OS/c1-16-9-4-2-8(3-5-9)6-15-7-13-11(14-15)10(12)17/h2-5,7H,6H2,1H3,(H2,12,17)
InChIKeyUEZZNHJPHWRBJR-UHFFFAOYSA-N
MW248.31 g/mol
LogP0.97
Rot. Bonds4

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

1-[(4-methoxyphenyl)methyl]-1,2,4-triazole-3-carbothioamide (PubChem CID 62949986) has the molecular formula C11H12N4OS and a molecular weight of 248.31 g/mol. Its IUPAC name is 1-[(4-methoxyphenyl)methyl]-1,2,4-triazole-3-carbothioamide.

Molecular Properties

Compound Name1-[(4-methoxyphenyl)methyl]-1,2,4-triazole-3-carbothioamide
PubChem CID62949986
Molecular FormulaC11H12N4OS
Molecular Weight248.31 g/mol
Exact Mass248.07
IUPAC Name1-[(4-methoxyphenyl)methyl]-1,2,4-triazole-3-carbothioamide
SMILESCOc1ccc(Cn2cnc(C(N)=S)n2)cc1
InChIInChI=1S/C11H12N4OS/c1-16-9-4-2-8(3-5-9)6-15-7-13-11(14-15)10(12)17/h2-5,7H,6H2,1H3,(H2,12,17)
InChIKeyUEZZNHJPHWRBJR-UHFFFAOYSA-N
XLogP0.97
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.31
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-methoxyphenyl)methyl]-1,2,4-triazole-3-carbothioamide?
The IUPAC name of 1-[(4-methoxyphenyl)methyl]-1,2,4-triazole-3-carbothioamide (CID 62949986) is 1-[(4-methoxyphenyl)methyl]-1,2,4-triazole-3-carbothioamide.
What is the SMILES notation for 1-[(4-methoxyphenyl)methyl]-1,2,4-triazole-3-carbothioamide?
The canonical SMILES for 1-[(4-methoxyphenyl)methyl]-1,2,4-triazole-3-carbothioamide is COc1ccc(Cn2cnc(C(N)=S)n2)cc1.
What is the InChIKey of 1-[(4-methoxyphenyl)methyl]-1,2,4-triazole-3-carbothioamide?
The InChIKey is UEZZNHJPHWRBJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4OS/c1-16-9-4-2-8(3-5-9)6-15-7-13-11(14-15)10(12)17/h2-5,7H,6H2,1H3,(H2,12,17).
What are the key properties of 1-[(4-methoxyphenyl)methyl]-1,2,4-triazole-3-carbothioamide?
1-[(4-methoxyphenyl)methyl]-1,2,4-triazole-3-carbothioamide has a molecular weight of 248.31 g/mol, XLogP of 0.97, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxyphenyl)methyl]-1,2,4-triazole-3-carbothioamide is sourced from PubChem (CID 62949986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).