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

C9H9N5S — CID 62949824

IUPAC1-(5-methyl-2-pyridinyl)-1,2,4-triazole-3-carbothioamide
SMILESCc1ccc(-n2cnc(C(N)=S)n2)nc1
InChIInChI=1S/C9H9N5S/c1-6-2-3-7(11-4-6)14-5-12-9(13-14)8(10)15/h2-5H,1H3,(H2,10,15)
InChIKeyVXZHMHMBFQBZRJ-UHFFFAOYSA-N
MW219.27 g/mol
LogP0.60
Rot. Bonds2

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

1-(5-methyl-2-pyridinyl)-1,2,4-triazole-3-carbothioamide (PubChem CID 62949824) has the molecular formula C9H9N5S and a molecular weight of 219.27 g/mol. Its IUPAC name is 1-(5-methyl-2-pyridinyl)-1,2,4-triazole-3-carbothioamide.

Molecular Properties

Compound Name1-(5-methyl-2-pyridinyl)-1,2,4-triazole-3-carbothioamide
PubChem CID62949824
Molecular FormulaC9H9N5S
Molecular Weight219.27 g/mol
Exact Mass219.06
IUPAC Name1-(5-methyl-2-pyridinyl)-1,2,4-triazole-3-carbothioamide
SMILESCc1ccc(-n2cnc(C(N)=S)n2)nc1
InChIInChI=1S/C9H9N5S/c1-6-2-3-7(11-4-6)14-5-12-9(13-14)8(10)15/h2-5H,1H3,(H2,10,15)
InChIKeyVXZHMHMBFQBZRJ-UHFFFAOYSA-N
XLogP0.60
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.27
LogP ≤ 50.60
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-(5-methyl-2-pyridinyl)-1,2,4-triazole-3-carbothioamide?
The IUPAC name of 1-(5-methyl-2-pyridinyl)-1,2,4-triazole-3-carbothioamide (CID 62949824) is 1-(5-methyl-2-pyridinyl)-1,2,4-triazole-3-carbothioamide.
What is the SMILES notation for 1-(5-methyl-2-pyridinyl)-1,2,4-triazole-3-carbothioamide?
The canonical SMILES for 1-(5-methyl-2-pyridinyl)-1,2,4-triazole-3-carbothioamide is Cc1ccc(-n2cnc(C(N)=S)n2)nc1.
What is the InChIKey of 1-(5-methyl-2-pyridinyl)-1,2,4-triazole-3-carbothioamide?
The InChIKey is VXZHMHMBFQBZRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N5S/c1-6-2-3-7(11-4-6)14-5-12-9(13-14)8(10)15/h2-5H,1H3,(H2,10,15).
What are the key properties of 1-(5-methyl-2-pyridinyl)-1,2,4-triazole-3-carbothioamide?
1-(5-methyl-2-pyridinyl)-1,2,4-triazole-3-carbothioamide has a molecular weight of 219.27 g/mol, XLogP of 0.60, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methyl-2-pyridinyl)-1,2,4-triazole-3-carbothioamide is sourced from PubChem (CID 62949824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).