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

C14H12N4O — CID 135581419

IUPAC5-(3-methylphenyl)-2-pyridin-2-yl-4H-1,2,4-triazol-3-one
SMILESCc1cccc(-c2nn(-c3ccccn3)c(=O)[nH]2)c1
InChIInChI=1S/C14H12N4O/c1-10-5-4-6-11(9-10)13-16-14(19)18(17-13)12-7-2-3-8-15-12/h2-9H,1H3,(H,16,17,19)
InChIKeyYAOOSHRPOVQQBH-UHFFFAOYSA-N
MW252.28 g/mol
LogP1.93
Rot. Bonds2

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

5-(3-methylphenyl)-2-pyridin-2-yl-4H-1,2,4-triazol-3-one (PubChem CID 135581419) has the molecular formula C14H12N4O and a molecular weight of 252.28 g/mol. Its IUPAC name is 5-(3-methylphenyl)-2-pyridin-2-yl-4H-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-(3-methylphenyl)-2-pyridin-2-yl-4H-1,2,4-triazol-3-one
PubChem CID135581419
Molecular FormulaC14H12N4O
Molecular Weight252.28 g/mol
Exact Mass252.10
IUPAC Name5-(3-methylphenyl)-2-pyridin-2-yl-4H-1,2,4-triazol-3-one
SMILESCc1cccc(-c2nn(-c3ccccn3)c(=O)[nH]2)c1
InChIInChI=1S/C14H12N4O/c1-10-5-4-6-11(9-10)13-16-14(19)18(17-13)12-7-2-3-8-15-12/h2-9H,1H3,(H,16,17,19)
InChIKeyYAOOSHRPOVQQBH-UHFFFAOYSA-N
XLogP1.93
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.28
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(3-methylphenyl)-2-pyridin-2-yl-4H-1,2,4-triazol-3-one?
The IUPAC name of 5-(3-methylphenyl)-2-pyridin-2-yl-4H-1,2,4-triazol-3-one (CID 135581419) is 5-(3-methylphenyl)-2-pyridin-2-yl-4H-1,2,4-triazol-3-one.
What is the SMILES notation for 5-(3-methylphenyl)-2-pyridin-2-yl-4H-1,2,4-triazol-3-one?
The canonical SMILES for 5-(3-methylphenyl)-2-pyridin-2-yl-4H-1,2,4-triazol-3-one is Cc1cccc(-c2nn(-c3ccccn3)c(=O)[nH]2)c1.
What is the InChIKey of 5-(3-methylphenyl)-2-pyridin-2-yl-4H-1,2,4-triazol-3-one?
The InChIKey is YAOOSHRPOVQQBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O/c1-10-5-4-6-11(9-10)13-16-14(19)18(17-13)12-7-2-3-8-15-12/h2-9H,1H3,(H,16,17,19).
What are the key properties of 5-(3-methylphenyl)-2-pyridin-2-yl-4H-1,2,4-triazol-3-one?
5-(3-methylphenyl)-2-pyridin-2-yl-4H-1,2,4-triazol-3-one has a molecular weight of 252.28 g/mol, XLogP of 1.93, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methylphenyl)-2-pyridin-2-yl-4H-1,2,4-triazol-3-one is sourced from PubChem (CID 135581419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).