5-(3-amino-1H-1,2,4-triazol-5-yl)-2-methyl-1H-pyridin-4-one

C8H9N5O — CID 136812238

IUPAC5-(3-amino-1H-1,2,4-triazol-5-yl)-2-methyl-1H-pyridin-4-one
SMILESCc1cc(=O)c(-c2nc(N)n[nH]2)c[nH]1
InChIInChI=1S/C8H9N5O/c1-4-2-6(14)5(3-10-4)7-11-8(9)13-12-7/h2-3H,1H3,(H,10,14)(H3,9,11,12,13)
InChIKeyCJZBZURYVXGVIJ-UHFFFAOYSA-N
MW191.19 g/mol
LogP0.05
Rot. Bonds1

About 5-(3-amino-1H-1,2,4-triazol-5-yl)-2-methyl-1H-pyridin-4-one

5-(3-amino-1H-1,2,4-triazol-5-yl)-2-methyl-1H-pyridin-4-one (PubChem CID 136812238) has the molecular formula C8H9N5O and a molecular weight of 191.19 g/mol. Its IUPAC name is 5-(3-amino-1H-1,2,4-triazol-5-yl)-2-methyl-1H-pyridin-4-one.

Molecular Properties

Compound Name5-(3-amino-1H-1,2,4-triazol-5-yl)-2-methyl-1H-pyridin-4-one
PubChem CID136812238
Molecular FormulaC8H9N5O
Molecular Weight191.19 g/mol
Exact Mass191.08
IUPAC Name5-(3-amino-1H-1,2,4-triazol-5-yl)-2-methyl-1H-pyridin-4-one
SMILESCc1cc(=O)c(-c2nc(N)n[nH]2)c[nH]1
InChIInChI=1S/C8H9N5O/c1-4-2-6(14)5(3-10-4)7-11-8(9)13-12-7/h2-3H,1H3,(H,10,14)(H3,9,11,12,13)
InChIKeyCJZBZURYVXGVIJ-UHFFFAOYSA-N
XLogP0.05
TPSA100.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.19
LogP ≤ 50.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(3-amino-1H-1,2,4-triazol-5-yl)-2-methyl-1H-pyridin-4-one?
The IUPAC name of 5-(3-amino-1H-1,2,4-triazol-5-yl)-2-methyl-1H-pyridin-4-one (CID 136812238) is 5-(3-amino-1H-1,2,4-triazol-5-yl)-2-methyl-1H-pyridin-4-one.
What is the SMILES notation for 5-(3-amino-1H-1,2,4-triazol-5-yl)-2-methyl-1H-pyridin-4-one?
The canonical SMILES for 5-(3-amino-1H-1,2,4-triazol-5-yl)-2-methyl-1H-pyridin-4-one is Cc1cc(=O)c(-c2nc(N)n[nH]2)c[nH]1.
What is the InChIKey of 5-(3-amino-1H-1,2,4-triazol-5-yl)-2-methyl-1H-pyridin-4-one?
The InChIKey is CJZBZURYVXGVIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N5O/c1-4-2-6(14)5(3-10-4)7-11-8(9)13-12-7/h2-3H,1H3,(H,10,14)(H3,9,11,12,13).
What are the key properties of 5-(3-amino-1H-1,2,4-triazol-5-yl)-2-methyl-1H-pyridin-4-one?
5-(3-amino-1H-1,2,4-triazol-5-yl)-2-methyl-1H-pyridin-4-one has a molecular weight of 191.19 g/mol, XLogP of 0.05, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-amino-1H-1,2,4-triazol-5-yl)-2-methyl-1H-pyridin-4-one is sourced from PubChem (CID 136812238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).