3-amino-4-(pyridin-2-ylmethyl)-1H-1,2,4-triazole-5-thione

C8H9N5S — CID 64573873

IUPAC3-amino-4-(pyridin-2-ylmethyl)-1H-1,2,4-triazole-5-thione
SMILESNc1n[nH]c(=S)n1Cc1ccccn1
InChIInChI=1S/C8H9N5S/c9-7-11-12-8(14)13(7)5-6-3-1-2-4-10-6/h1-4H,5H2,(H2,9,11)(H,12,14)
InChIKeyRNSPTGAQYOGSCV-UHFFFAOYSA-N
MW207.26 g/mol
LogP0.97
Rot. Bonds2

About 3-amino-4-(pyridin-2-ylmethyl)-1H-1,2,4-triazole-5-thione

3-amino-4-(pyridin-2-ylmethyl)-1H-1,2,4-triazole-5-thione (PubChem CID 64573873) has the molecular formula C8H9N5S and a molecular weight of 207.26 g/mol. Its IUPAC name is 3-amino-4-(pyridin-2-ylmethyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-amino-4-(pyridin-2-ylmethyl)-1H-1,2,4-triazole-5-thione
PubChem CID64573873
Molecular FormulaC8H9N5S
Molecular Weight207.26 g/mol
Exact Mass207.06
IUPAC Name3-amino-4-(pyridin-2-ylmethyl)-1H-1,2,4-triazole-5-thione
SMILESNc1n[nH]c(=S)n1Cc1ccccn1
InChIInChI=1S/C8H9N5S/c9-7-11-12-8(14)13(7)5-6-3-1-2-4-10-6/h1-4H,5H2,(H2,9,11)(H,12,14)
InChIKeyRNSPTGAQYOGSCV-UHFFFAOYSA-N
XLogP0.97
TPSA72.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.26
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-amino-4-[[2-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazole-5-thione
CID 64571746
3-amino-4-[(5-methylpyrazin-2-yl)methyl]-1H-1,2,4-triazole-5-thione
CID 64572171
3-amino-4-[(1-methylpyrazol-3-yl)methyl]-1H-1,2,4-triazole-5-thione
CID 82875441
3-amino-4-(1,2-oxazol-5-ylmethyl)-1H-1,2,4-triazole-5-thione
CID 106421392
3-amino-4-(thiadiazol-4-ylmethyl)-1H-1,2,4-triazole-5-thione
CID 131223478
4-ethyl-3-[methyl(2-pyridin-2-ylethyl)amino]-1H-1,2,4-triazole-5-thione
CID 43645612
6-bromo-3-(pyridin-2-ylmethyl)imidazo[4,5-b]pyridin-2-amine
CID 79306561
6-bromo-3-(pyridin-2-ylmethyl)-1H-imidazo[4,5-b]pyridine-2-thione
CID 79307040
3-amino-4-(2,3-dimethylbutyl)-1H-1,2,4-triazole-5-thione
CID 64581634
5-methoxy-3-(pyridin-2-ylmethyl)imidazo[4,5-b]pyridin-2-amine
CID 115322105
2-tert-butyl-1-(pyridin-2-ylmethyl)benzimidazol-5-amine
CID 62507178
4-fluoro-1-(pyridin-2-ylmethyl)benzimidazol-2-amine
CID 60788968

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(pyridin-2-ylmethyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-amino-4-(pyridin-2-ylmethyl)-1H-1,2,4-triazole-5-thione (CID 64573873) is 3-amino-4-(pyridin-2-ylmethyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-amino-4-(pyridin-2-ylmethyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-amino-4-(pyridin-2-ylmethyl)-1H-1,2,4-triazole-5-thione is Nc1n[nH]c(=S)n1Cc1ccccn1.
What is the InChIKey of 3-amino-4-(pyridin-2-ylmethyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is RNSPTGAQYOGSCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N5S/c9-7-11-12-8(14)13(7)5-6-3-1-2-4-10-6/h1-4H,5H2,(H2,9,11)(H,12,14).
What are the key properties of 3-amino-4-(pyridin-2-ylmethyl)-1H-1,2,4-triazole-5-thione?
3-amino-4-(pyridin-2-ylmethyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 207.26 g/mol, XLogP of 0.97, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(pyridin-2-ylmethyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 64573873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).