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

C8H8N4O — CID 3088268

IUPAC4-methyl-3-pyridin-4-yl-1H-1,2,4-triazol-5-one
SMILESCn1c(-c2ccncc2)n[nH]c1=O
InChIInChI=1S/C8H8N4O/c1-12-7(10-11-8(12)13)6-2-4-9-5-3-6/h2-5H,1H3,(H,11,13)
InChIKeyKTBUBABVOMZUEU-UHFFFAOYSA-N
MW176.18 g/mol
LogP0.17
Rot. Bonds1

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

4-methyl-3-pyridin-4-yl-1H-1,2,4-triazol-5-one (PubChem CID 3088268) has the molecular formula C8H8N4O and a molecular weight of 176.18 g/mol. Its IUPAC name is 4-methyl-3-pyridin-4-yl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-methyl-3-pyridin-4-yl-1H-1,2,4-triazol-5-one
PubChem CID3088268
Molecular FormulaC8H8N4O
Molecular Weight176.18 g/mol
Exact Mass176.07
IUPAC Name4-methyl-3-pyridin-4-yl-1H-1,2,4-triazol-5-one
SMILESCn1c(-c2ccncc2)n[nH]c1=O
InChIInChI=1S/C8H8N4O/c1-12-7(10-11-8(12)13)6-2-4-9-5-3-6/h2-5H,1H3,(H,11,13)
InChIKeyKTBUBABVOMZUEU-UHFFFAOYSA-N
XLogP0.17
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.18
LogP ≤ 50.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-pyridin-4-yl-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-methyl-3-pyridin-4-yl-1H-1,2,4-triazol-5-one (CID 3088268) is 4-methyl-3-pyridin-4-yl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-methyl-3-pyridin-4-yl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-methyl-3-pyridin-4-yl-1H-1,2,4-triazol-5-one is Cn1c(-c2ccncc2)n[nH]c1=O.
What is the InChIKey of 4-methyl-3-pyridin-4-yl-1H-1,2,4-triazol-5-one?
The InChIKey is KTBUBABVOMZUEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N4O/c1-12-7(10-11-8(12)13)6-2-4-9-5-3-6/h2-5H,1H3,(H,11,13).
What are the key properties of 4-methyl-3-pyridin-4-yl-1H-1,2,4-triazol-5-one?
4-methyl-3-pyridin-4-yl-1H-1,2,4-triazol-5-one has a molecular weight of 176.18 g/mol, XLogP of 0.17, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-pyridin-4-yl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 3088268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).