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

C9H7Cl2N3O — CID 14472478

IUPAC5-chloro-4-(4-chlorophenyl)-2-methyl-1,2,4-triazol-3-one
SMILESCn1nc(Cl)n(-c2ccc(Cl)cc2)c1=O
InChIInChI=1S/C9H7Cl2N3O/c1-13-9(15)14(8(11)12-13)7-4-2-6(10)3-5-7/h2-5H,1H3
InChIKeyZJMRPDPWFOYIGV-UHFFFAOYSA-N
MW244.08 g/mol
LogP1.88
Rot. Bonds1

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

5-chloro-4-(4-chlorophenyl)-2-methyl-1,2,4-triazol-3-one (PubChem CID 14472478) has the molecular formula C9H7Cl2N3O and a molecular weight of 244.08 g/mol. Its IUPAC name is 5-chloro-4-(4-chlorophenyl)-2-methyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-chloro-4-(4-chlorophenyl)-2-methyl-1,2,4-triazol-3-one
PubChem CID14472478
Molecular FormulaC9H7Cl2N3O
Molecular Weight244.08 g/mol
Exact Mass243.00
IUPAC Name5-chloro-4-(4-chlorophenyl)-2-methyl-1,2,4-triazol-3-one
SMILESCn1nc(Cl)n(-c2ccc(Cl)cc2)c1=O
InChIInChI=1S/C9H7Cl2N3O/c1-13-9(15)14(8(11)12-13)7-4-2-6(10)3-5-7/h2-5H,1H3
InChIKeyZJMRPDPWFOYIGV-UHFFFAOYSA-N
XLogP1.88
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.08
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-(4-chlorophenyl)-2-methyl-1,2,4-triazol-3-one?
The IUPAC name of 5-chloro-4-(4-chlorophenyl)-2-methyl-1,2,4-triazol-3-one (CID 14472478) is 5-chloro-4-(4-chlorophenyl)-2-methyl-1,2,4-triazol-3-one.
What is the SMILES notation for 5-chloro-4-(4-chlorophenyl)-2-methyl-1,2,4-triazol-3-one?
The canonical SMILES for 5-chloro-4-(4-chlorophenyl)-2-methyl-1,2,4-triazol-3-one is Cn1nc(Cl)n(-c2ccc(Cl)cc2)c1=O.
What is the InChIKey of 5-chloro-4-(4-chlorophenyl)-2-methyl-1,2,4-triazol-3-one?
The InChIKey is ZJMRPDPWFOYIGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7Cl2N3O/c1-13-9(15)14(8(11)12-13)7-4-2-6(10)3-5-7/h2-5H,1H3.
What are the key properties of 5-chloro-4-(4-chlorophenyl)-2-methyl-1,2,4-triazol-3-one?
5-chloro-4-(4-chlorophenyl)-2-methyl-1,2,4-triazol-3-one has a molecular weight of 244.08 g/mol, XLogP of 1.88, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-(4-chlorophenyl)-2-methyl-1,2,4-triazol-3-one is sourced from PubChem (CID 14472478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).