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

C10H12N6S — CID 114125573

IUPAC3-[(1-methyl-1,2,4-triazol-3-yl)methylamino]pyridine-2-carbothioamide
SMILESCn1cnc(CNc2cccnc2C(N)=S)n1
InChIInChI=1S/C10H12N6S/c1-16-6-14-8(15-16)5-13-7-3-2-4-12-9(7)10(11)17/h2-4,6,13H,5H2,1H3,(H2,11,17)
InChIKeyWUIPKLIFAFPMDK-UHFFFAOYSA-N
MW248.32 g/mol
LogP0.46
Rot. Bonds4

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

3-[(1-methyl-1,2,4-triazol-3-yl)methylamino]pyridine-2-carbothioamide (PubChem CID 114125573) has the molecular formula C10H12N6S and a molecular weight of 248.32 g/mol. Its IUPAC name is 3-[(1-methyl-1,2,4-triazol-3-yl)methylamino]pyridine-2-carbothioamide.

Molecular Properties

Compound Name3-[(1-methyl-1,2,4-triazol-3-yl)methylamino]pyridine-2-carbothioamide
PubChem CID114125573
Molecular FormulaC10H12N6S
Molecular Weight248.32 g/mol
Exact Mass248.08
IUPAC Name3-[(1-methyl-1,2,4-triazol-3-yl)methylamino]pyridine-2-carbothioamide
SMILESCn1cnc(CNc2cccnc2C(N)=S)n1
InChIInChI=1S/C10H12N6S/c1-16-6-14-8(15-16)5-13-7-3-2-4-12-9(7)10(11)17/h2-4,6,13H,5H2,1H3,(H2,11,17)
InChIKeyWUIPKLIFAFPMDK-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

2-[(1-methyl-1,2,4-triazol-3-yl)methylamino]pyrimidine-4-carbothioamide
CID 114125566
3-fluoro-4-[(1-methyl-1,2,4-triazol-3-yl)methylamino]benzenecarbothioamide
CID 114125574
N-[(1-methyl-1,2,4-triazol-3-yl)methyl]quinolin-4-amine
CID 103883678
3-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]pyridine-2-carbothioamide
CID 106372601
3-[(1-ethylpyrazol-3-yl)amino]pyridine-2-carbothioamide
CID 114251308
3-chloro-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]pyridin-4-amine
CID 103883635
3-[2-(methylsulfamoyl)ethylamino]pyridine-2-carbothioamide
CID 106339198
2-fluoro-6-[(1-methyl-1,2,4-triazol-3-yl)methylamino]benzonitrile
CID 113345409
2-methyl-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]propan-2-amine
CID 59539259
N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-[1,2,4]triazolo[3,4-a]phthalazin-6-amine
CID 21250142
5-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]pyridine-2-carbothioamide
CID 113320995
2-[[(1-methyl-1,2,4-triazol-3-yl)methylamino]methyl]phenol
CID 103884596

Frequently Asked Questions

What is the IUPAC name of 3-[(1-methyl-1,2,4-triazol-3-yl)methylamino]pyridine-2-carbothioamide?
The IUPAC name of 3-[(1-methyl-1,2,4-triazol-3-yl)methylamino]pyridine-2-carbothioamide (CID 114125573) is 3-[(1-methyl-1,2,4-triazol-3-yl)methylamino]pyridine-2-carbothioamide.
What is the SMILES notation for 3-[(1-methyl-1,2,4-triazol-3-yl)methylamino]pyridine-2-carbothioamide?
The canonical SMILES for 3-[(1-methyl-1,2,4-triazol-3-yl)methylamino]pyridine-2-carbothioamide is Cn1cnc(CNc2cccnc2C(N)=S)n1.
What is the InChIKey of 3-[(1-methyl-1,2,4-triazol-3-yl)methylamino]pyridine-2-carbothioamide?
The InChIKey is WUIPKLIFAFPMDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N6S/c1-16-6-14-8(15-16)5-13-7-3-2-4-12-9(7)10(11)17/h2-4,6,13H,5H2,1H3,(H2,11,17).
What are the key properties of 3-[(1-methyl-1,2,4-triazol-3-yl)methylamino]pyridine-2-carbothioamide?
3-[(1-methyl-1,2,4-triazol-3-yl)methylamino]pyridine-2-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-[(1-methyl-1,2,4-triazol-3-yl)methylamino]pyridine-2-carbothioamide is sourced from PubChem (CID 114125573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).