3-[(4-methyl-1,2,4-triazol-3-yl)methylamino]pyridine-4-carbothioamide

C10H12N6S — CID 113269660

IUPAC3-[(4-methyl-1,2,4-triazol-3-yl)methylamino]pyridine-4-carbothioamide
SMILESCn1cnnc1CNc1cnccc1C(N)=S
InChIInChI=1S/C10H12N6S/c1-16-6-14-15-9(16)5-13-8-4-12-3-2-7(8)10(11)17/h2-4,6,13H,5H2,1H3,(H2,11,17)
InChIKeyLGONOOPTHBTUOP-UHFFFAOYSA-N
MW248.32 g/mol
LogP0.46
Rot. Bonds4

About 3-[(4-methyl-1,2,4-triazol-3-yl)methylamino]pyridine-4-carbothioamide

3-[(4-methyl-1,2,4-triazol-3-yl)methylamino]pyridine-4-carbothioamide (PubChem CID 113269660) has the molecular formula C10H12N6S and a molecular weight of 248.32 g/mol. Its IUPAC name is 3-[(4-methyl-1,2,4-triazol-3-yl)methylamino]pyridine-4-carbothioamide.

Molecular Properties

Compound Name3-[(4-methyl-1,2,4-triazol-3-yl)methylamino]pyridine-4-carbothioamide
PubChem CID113269660
Molecular FormulaC10H12N6S
Molecular Weight248.32 g/mol
Exact Mass248.08
IUPAC Name3-[(4-methyl-1,2,4-triazol-3-yl)methylamino]pyridine-4-carbothioamide
SMILESCn1cnnc1CNc1cnccc1C(N)=S
InChIInChI=1S/C10H12N6S/c1-16-6-14-15-9(16)5-13-8-4-12-3-2-7(8)10(11)17/h2-4,6,13H,5H2,1H3,(H2,11,17)
InChIKeyLGONOOPTHBTUOP-UHFFFAOYSA-N
XLogP0.46
TPSA81.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]pyridine-4-carbothioamide
CID 106302999
3-[(4-methyl-1,2,4-triazol-3-yl)methylamino]pyridazine-4-carbothioamide
CID 80511449
2,3-difluoro-4-[(4-methyl-1,2,4-triazol-3-yl)methylamino]benzenecarbothioamide
CID 107934886
5-bromo-2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]benzenecarbothioamide
CID 114891679
3-[(1,3-dimethylpyrazol-4-yl)methylamino]pyridine-4-carbothioamide
CID 112669875
5-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]isoquinoline-5,8-diamine
CID 55038290
3-amino-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]pyridine-4-carboxamide
CID 105068860
3-(2-fluoroethylamino)pyridine-4-carbothioamide
CID 130504428
3-(tert-butylamino)pyridine-4-carbothioamide
CID 114288000
3-[(5-methylfuran-2-yl)methylamino]pyridine-4-carbothioamide
CID 113269665
3-[(2-ethoxy-2-methylpropyl)amino]pyridine-4-carbothioamide
CID 114942551
3-[(5-methylpyrazin-2-yl)methylamino]pyridine-4-carbothioamide
CID 113269667

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methyl-1,2,4-triazol-3-yl)methylamino]pyridine-4-carbothioamide?
The IUPAC name of 3-[(4-methyl-1,2,4-triazol-3-yl)methylamino]pyridine-4-carbothioamide (CID 113269660) is 3-[(4-methyl-1,2,4-triazol-3-yl)methylamino]pyridine-4-carbothioamide.
What is the SMILES notation for 3-[(4-methyl-1,2,4-triazol-3-yl)methylamino]pyridine-4-carbothioamide?
The canonical SMILES for 3-[(4-methyl-1,2,4-triazol-3-yl)methylamino]pyridine-4-carbothioamide is Cn1cnnc1CNc1cnccc1C(N)=S.
What is the InChIKey of 3-[(4-methyl-1,2,4-triazol-3-yl)methylamino]pyridine-4-carbothioamide?
The InChIKey is LGONOOPTHBTUOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N6S/c1-16-6-14-15-9(16)5-13-8-4-12-3-2-7(8)10(11)17/h2-4,6,13H,5H2,1H3,(H2,11,17).
What are the key properties of 3-[(4-methyl-1,2,4-triazol-3-yl)methylamino]pyridine-4-carbothioamide?
3-[(4-methyl-1,2,4-triazol-3-yl)methylamino]pyridine-4-carbothioamide has a molecular weight of 248.32 g/mol, XLogP of 0.46, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methyl-1,2,4-triazol-3-yl)methylamino]pyridine-4-carbothioamide is sourced from PubChem (CID 113269660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).