4-(6-methyl-2-pyridinyl)-1H-1,2,4-triazol-5-one

C8H8N4O — CID 118426773

IUPAC4-(6-methyl-2-pyridinyl)-1H-1,2,4-triazol-5-one
SMILESCc1cccc(-n2cn[nH]c2=O)n1
InChIInChI=1S/C8H8N4O/c1-6-3-2-4-7(10-6)12-5-9-11-8(12)13/h2-5H,1H3,(H,11,13)
InChIKeyPWOCMDZZECJWLG-UHFFFAOYSA-N
MW176.18 g/mol
LogP0.26
Rot. Bonds1

About 4-(6-methyl-2-pyridinyl)-1H-1,2,4-triazol-5-one

4-(6-methyl-2-pyridinyl)-1H-1,2,4-triazol-5-one (PubChem CID 118426773) has the molecular formula C8H8N4O and a molecular weight of 176.18 g/mol. Its IUPAC name is 4-(6-methyl-2-pyridinyl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-(6-methyl-2-pyridinyl)-1H-1,2,4-triazol-5-one
PubChem CID118426773
Molecular FormulaC8H8N4O
Molecular Weight176.18 g/mol
Exact Mass176.07
IUPAC Name4-(6-methyl-2-pyridinyl)-1H-1,2,4-triazol-5-one
SMILESCc1cccc(-n2cn[nH]c2=O)n1
InChIInChI=1S/C8H8N4O/c1-6-3-2-4-7(10-6)12-5-9-11-8(12)13/h2-5H,1H3,(H,11,13)
InChIKeyPWOCMDZZECJWLG-UHFFFAOYSA-N
XLogP0.26
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 ≤ 50.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(6-methyl-2-pyridinyl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-(6-methyl-2-pyridinyl)-1H-1,2,4-triazol-5-one (CID 118426773) is 4-(6-methyl-2-pyridinyl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-(6-methyl-2-pyridinyl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-(6-methyl-2-pyridinyl)-1H-1,2,4-triazol-5-one is Cc1cccc(-n2cn[nH]c2=O)n1.
What is the InChIKey of 4-(6-methyl-2-pyridinyl)-1H-1,2,4-triazol-5-one?
The InChIKey is PWOCMDZZECJWLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N4O/c1-6-3-2-4-7(10-6)12-5-9-11-8(12)13/h2-5H,1H3,(H,11,13).
What are the key properties of 4-(6-methyl-2-pyridinyl)-1H-1,2,4-triazol-5-one?
4-(6-methyl-2-pyridinyl)-1H-1,2,4-triazol-5-one has a molecular weight of 176.18 g/mol, XLogP of 0.26, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-methyl-2-pyridinyl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 118426773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).