3-(4-chlorophenyl)-4-methyl-1H-1,2,4-triazol-5-one

C9H8ClN3O — CID 3087749

IUPAC3-(4-chlorophenyl)-4-methyl-1H-1,2,4-triazol-5-one
SMILESCn1c(-c2ccc(Cl)cc2)n[nH]c1=O
InChIInChI=1S/C9H8ClN3O/c1-13-8(11-12-9(13)14)6-2-4-7(10)5-3-6/h2-5H,1H3,(H,12,14)
InChIKeyFMUWJXJGJZXYJN-UHFFFAOYSA-N
MW209.64 g/mol
LogP1.43
Rot. Bonds1

About 3-(4-chlorophenyl)-4-methyl-1H-1,2,4-triazol-5-one

3-(4-chlorophenyl)-4-methyl-1H-1,2,4-triazol-5-one (PubChem CID 3087749) has the molecular formula C9H8ClN3O and a molecular weight of 209.64 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-4-methyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(4-chlorophenyl)-4-methyl-1H-1,2,4-triazol-5-one
PubChem CID3087749
Molecular FormulaC9H8ClN3O
Molecular Weight209.64 g/mol
Exact Mass209.04
IUPAC Name3-(4-chlorophenyl)-4-methyl-1H-1,2,4-triazol-5-one
SMILESCn1c(-c2ccc(Cl)cc2)n[nH]c1=O
InChIInChI=1S/C9H8ClN3O/c1-13-8(11-12-9(13)14)6-2-4-7(10)5-3-6/h2-5H,1H3,(H,12,14)
InChIKeyFMUWJXJGJZXYJN-UHFFFAOYSA-N
XLogP1.43
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.64
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-4-methyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-(4-chlorophenyl)-4-methyl-1H-1,2,4-triazol-5-one (CID 3087749) is 3-(4-chlorophenyl)-4-methyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(4-chlorophenyl)-4-methyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-(4-chlorophenyl)-4-methyl-1H-1,2,4-triazol-5-one is Cn1c(-c2ccc(Cl)cc2)n[nH]c1=O.
What is the InChIKey of 3-(4-chlorophenyl)-4-methyl-1H-1,2,4-triazol-5-one?
The InChIKey is FMUWJXJGJZXYJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClN3O/c1-13-8(11-12-9(13)14)6-2-4-7(10)5-3-6/h2-5H,1H3,(H,12,14).
What are the key properties of 3-(4-chlorophenyl)-4-methyl-1H-1,2,4-triazol-5-one?
3-(4-chlorophenyl)-4-methyl-1H-1,2,4-triazol-5-one has a molecular weight of 209.64 g/mol, XLogP of 1.43, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-4-methyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 3087749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).