5-[(4-chloroanilino)methyl]-2-(3-methylbutyl)-4H-1,2,4-triazol-3-one

C14H19ClN4O — CID 135658214

IUPAC5-[(4-chloroanilino)methyl]-2-(3-methylbutyl)-4H-1,2,4-triazol-3-one
SMILESCC(C)CCn1nc(CNc2ccc(Cl)cc2)[nH]c1=O
InChIInChI=1S/C14H19ClN4O/c1-10(2)7-8-19-14(20)17-13(18-19)9-16-12-5-3-11(15)4-6-12/h3-6,10,16H,7-9H2,1-2H3,(H,17,18,20)
InChIKeyUMHZVALCWUZBFC-UHFFFAOYSA-N
MW294.79 g/mol
LogP2.88
Rot. Bonds6

About 5-[(4-chloroanilino)methyl]-2-(3-methylbutyl)-4H-1,2,4-triazol-3-one

5-[(4-chloroanilino)methyl]-2-(3-methylbutyl)-4H-1,2,4-triazol-3-one (PubChem CID 135658214) has the molecular formula C14H19ClN4O and a molecular weight of 294.79 g/mol. Its IUPAC name is 5-[(4-chloroanilino)methyl]-2-(3-methylbutyl)-4H-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-[(4-chloroanilino)methyl]-2-(3-methylbutyl)-4H-1,2,4-triazol-3-one
PubChem CID135658214
Molecular FormulaC14H19ClN4O
Molecular Weight294.79 g/mol
Exact Mass294.12
IUPAC Name5-[(4-chloroanilino)methyl]-2-(3-methylbutyl)-4H-1,2,4-triazol-3-one
SMILESCC(C)CCn1nc(CNc2ccc(Cl)cc2)[nH]c1=O
InChIInChI=1S/C14H19ClN4O/c1-10(2)7-8-19-14(20)17-13(18-19)9-16-12-5-3-11(15)4-6-12/h3-6,10,16H,7-9H2,1-2H3,(H,17,18,20)
InChIKeyUMHZVALCWUZBFC-UHFFFAOYSA-N
XLogP2.88
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.79
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-chloroanilino)methyl]-2-(3-methylbutyl)-4H-1,2,4-triazol-3-one?
The IUPAC name of 5-[(4-chloroanilino)methyl]-2-(3-methylbutyl)-4H-1,2,4-triazol-3-one (CID 135658214) is 5-[(4-chloroanilino)methyl]-2-(3-methylbutyl)-4H-1,2,4-triazol-3-one.
What is the SMILES notation for 5-[(4-chloroanilino)methyl]-2-(3-methylbutyl)-4H-1,2,4-triazol-3-one?
The canonical SMILES for 5-[(4-chloroanilino)methyl]-2-(3-methylbutyl)-4H-1,2,4-triazol-3-one is CC(C)CCn1nc(CNc2ccc(Cl)cc2)[nH]c1=O.
What is the InChIKey of 5-[(4-chloroanilino)methyl]-2-(3-methylbutyl)-4H-1,2,4-triazol-3-one?
The InChIKey is UMHZVALCWUZBFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN4O/c1-10(2)7-8-19-14(20)17-13(18-19)9-16-12-5-3-11(15)4-6-12/h3-6,10,16H,7-9H2,1-2H3,(H,17,18,20).
What are the key properties of 5-[(4-chloroanilino)methyl]-2-(3-methylbutyl)-4H-1,2,4-triazol-3-one?
5-[(4-chloroanilino)methyl]-2-(3-methylbutyl)-4H-1,2,4-triazol-3-one has a molecular weight of 294.79 g/mol, XLogP of 2.88, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chloroanilino)methyl]-2-(3-methylbutyl)-4H-1,2,4-triazol-3-one is sourced from PubChem (CID 135658214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).