1-[(5-methyl-3-pyridinyl)methyl]-1,2,4-triazole-3-carbothioamide

C10H11N5S — CID 102878770

IUPAC1-[(5-methyl-3-pyridinyl)methyl]-1,2,4-triazole-3-carbothioamide
SMILESCc1cncc(Cn2cnc(C(N)=S)n2)c1
InChIInChI=1S/C10H11N5S/c1-7-2-8(4-12-3-7)5-15-6-13-10(14-15)9(11)16/h2-4,6H,5H2,1H3,(H2,11,16)
InChIKeyJQZZVVBCAYQQFY-UHFFFAOYSA-N
MW233.30 g/mol
LogP0.66
Rot. Bonds3

About 1-[(5-methyl-3-pyridinyl)methyl]-1,2,4-triazole-3-carbothioamide

1-[(5-methyl-3-pyridinyl)methyl]-1,2,4-triazole-3-carbothioamide (PubChem CID 102878770) has the molecular formula C10H11N5S and a molecular weight of 233.30 g/mol. Its IUPAC name is 1-[(5-methyl-3-pyridinyl)methyl]-1,2,4-triazole-3-carbothioamide.

Molecular Properties

Compound Name1-[(5-methyl-3-pyridinyl)methyl]-1,2,4-triazole-3-carbothioamide
PubChem CID102878770
Molecular FormulaC10H11N5S
Molecular Weight233.30 g/mol
Exact Mass233.07
IUPAC Name1-[(5-methyl-3-pyridinyl)methyl]-1,2,4-triazole-3-carbothioamide
SMILESCc1cncc(Cn2cnc(C(N)=S)n2)c1
InChIInChI=1S/C10H11N5S/c1-7-2-8(4-12-3-7)5-15-6-13-10(14-15)9(11)16/h2-4,6H,5H2,1H3,(H2,11,16)
InChIKeyJQZZVVBCAYQQFY-UHFFFAOYSA-N
XLogP0.66
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.30
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(5-methyl-3-pyridinyl)methyl]-1,2,4-triazol-3-amine
CID 102881131
1-[(3,4-dimethylphenyl)methyl]-1,2,4-triazole-3-carbothioamide
CID 62950906
1-(pyridin-3-ylmethyl)-1,2,4-triazole-3-carbothioamide
CID 62949800
1-[(4-ethylphenyl)methyl]-1,2,4-triazole-3-carbothioamide
CID 55154489
1-[(3,4-dimethoxyphenyl)methyl]-1,2,4-triazole-3-carbothioamide
CID 62950166
1-[(4-methoxyphenyl)methyl]-1,2,4-triazole-3-carbothioamide
CID 62949986
1-(thiophen-3-ylmethyl)-1,2,4-triazole-3-carbothioamide
CID 62949436
1-[(3-fluoro-4-methoxyphenyl)methyl]-1,2,4-triazole-3-carbothioamide
CID 62950536
5-methylpyridine-3-carbothioamide
CID 82667995
6-methyl-1-[(5-methyl-3-pyridinyl)methyl]-2-oxopyridine-3-carbothioamide
CID 107073495
1-[[4-(trifluoromethoxy)phenyl]methyl]-1,2,4-triazole-3-carbothioamide
CID 62949802
1-[(5-methyl-3-pyridinyl)methyl]imidazol-4-amine
CID 165473180

Frequently Asked Questions

What is the IUPAC name of 1-[(5-methyl-3-pyridinyl)methyl]-1,2,4-triazole-3-carbothioamide?
The IUPAC name of 1-[(5-methyl-3-pyridinyl)methyl]-1,2,4-triazole-3-carbothioamide (CID 102878770) is 1-[(5-methyl-3-pyridinyl)methyl]-1,2,4-triazole-3-carbothioamide.
What is the SMILES notation for 1-[(5-methyl-3-pyridinyl)methyl]-1,2,4-triazole-3-carbothioamide?
The canonical SMILES for 1-[(5-methyl-3-pyridinyl)methyl]-1,2,4-triazole-3-carbothioamide is Cc1cncc(Cn2cnc(C(N)=S)n2)c1.
What is the InChIKey of 1-[(5-methyl-3-pyridinyl)methyl]-1,2,4-triazole-3-carbothioamide?
The InChIKey is JQZZVVBCAYQQFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N5S/c1-7-2-8(4-12-3-7)5-15-6-13-10(14-15)9(11)16/h2-4,6H,5H2,1H3,(H2,11,16).
What are the key properties of 1-[(5-methyl-3-pyridinyl)methyl]-1,2,4-triazole-3-carbothioamide?
1-[(5-methyl-3-pyridinyl)methyl]-1,2,4-triazole-3-carbothioamide has a molecular weight of 233.30 g/mol, XLogP of 0.66, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-methyl-3-pyridinyl)methyl]-1,2,4-triazole-3-carbothioamide is sourced from PubChem (CID 102878770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).