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

C12H14N4O2S — CID 62950166

IUPAC1-[(3,4-dimethoxyphenyl)methyl]-1,2,4-triazole-3-carbothioamide
SMILESCOc1ccc(Cn2cnc(C(N)=S)n2)cc1OC
InChIInChI=1S/C12H14N4O2S/c1-17-9-4-3-8(5-10(9)18-2)6-16-7-14-12(15-16)11(13)19/h3-5,7H,6H2,1-2H3,(H2,13,19)
InChIKeyJTLWEYGEHAZZMP-UHFFFAOYSA-N
MW278.34 g/mol
LogP0.98
Rot. Bonds5

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

1-[(3,4-dimethoxyphenyl)methyl]-1,2,4-triazole-3-carbothioamide (PubChem CID 62950166) has the molecular formula C12H14N4O2S and a molecular weight of 278.34 g/mol. Its IUPAC name is 1-[(3,4-dimethoxyphenyl)methyl]-1,2,4-triazole-3-carbothioamide.

Molecular Properties

Compound Name1-[(3,4-dimethoxyphenyl)methyl]-1,2,4-triazole-3-carbothioamide
PubChem CID62950166
Molecular FormulaC12H14N4O2S
Molecular Weight278.34 g/mol
Exact Mass278.08
IUPAC Name1-[(3,4-dimethoxyphenyl)methyl]-1,2,4-triazole-3-carbothioamide
SMILESCOc1ccc(Cn2cnc(C(N)=S)n2)cc1OC
InChIInChI=1S/C12H14N4O2S/c1-17-9-4-3-8(5-10(9)18-2)6-16-7-14-12(15-16)11(13)19/h3-5,7H,6H2,1-2H3,(H2,13,19)
InChIKeyJTLWEYGEHAZZMP-UHFFFAOYSA-N
XLogP0.98
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.34
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[(3-fluoro-4-methoxyphenyl)methyl]-1,2,4-triazole-3-carbothioamide
CID 62950536
1-[(3,4-dimethylphenyl)methyl]-1,2,4-triazole-3-carbothioamide
CID 62950906
1-[(4-methoxyphenyl)methyl]-1,2,4-triazole-3-carbothioamide
CID 62949986
1-[[4-(trifluoromethoxy)phenyl]methyl]-1,2,4-triazole-3-carbothioamide
CID 62949802
1-[(5-methyl-3-pyridinyl)methyl]-1,2,4-triazole-3-carbothioamide
CID 102878770
4-bromo-1-[(3,4-dimethoxyphenyl)methyl]pyrazol-3-amine
CID 61175429
1-[(2,5-difluorophenyl)methyl]-1,2,4-triazole-3-carbothioamide
CID 62950000
4-amino-1-[(3,4-dimethoxyphenyl)methyl]pyrazole-3-carboxamide
CID 107345092
2-methoxy-4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]benzenecarbothioamide
CID 106789030
1-[(3,4-dimethoxyphenyl)methyl]tetrazol-5-amine
CID 79506309
1-(naphthalen-1-ylmethyl)-1,2,4-triazole-3-carbothioamide
CID 55153724
1-[(3,4-dimethoxyphenyl)methyl]benzimidazol-5-amine
CID 62506051

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl]-1,2,4-triazole-3-carbothioamide?
The IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl]-1,2,4-triazole-3-carbothioamide (CID 62950166) is 1-[(3,4-dimethoxyphenyl)methyl]-1,2,4-triazole-3-carbothioamide.
What is the SMILES notation for 1-[(3,4-dimethoxyphenyl)methyl]-1,2,4-triazole-3-carbothioamide?
The canonical SMILES for 1-[(3,4-dimethoxyphenyl)methyl]-1,2,4-triazole-3-carbothioamide is COc1ccc(Cn2cnc(C(N)=S)n2)cc1OC.
What is the InChIKey of 1-[(3,4-dimethoxyphenyl)methyl]-1,2,4-triazole-3-carbothioamide?
The InChIKey is JTLWEYGEHAZZMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O2S/c1-17-9-4-3-8(5-10(9)18-2)6-16-7-14-12(15-16)11(13)19/h3-5,7H,6H2,1-2H3,(H2,13,19).
What are the key properties of 1-[(3,4-dimethoxyphenyl)methyl]-1,2,4-triazole-3-carbothioamide?
1-[(3,4-dimethoxyphenyl)methyl]-1,2,4-triazole-3-carbothioamide has a molecular weight of 278.34 g/mol, XLogP of 0.98, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dimethoxyphenyl)methyl]-1,2,4-triazole-3-carbothioamide is sourced from PubChem (CID 62950166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).