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

C10H10ClN3O — CID 14708603

IUPAC2-(4-chlorophenyl)-1,5-dimethyl-1,2,4-triazol-3-one
SMILESCc1nc(=O)n(-c2ccc(Cl)cc2)n1C
InChIInChI=1S/C10H10ClN3O/c1-7-12-10(15)14(13(7)2)9-5-3-8(11)4-6-9/h3-6H,1-2H3
InChIKeyDELMKCLWZIHTPI-UHFFFAOYSA-N
MW223.66 g/mol
LogP1.53
Rot. Bonds1

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

2-(4-chlorophenyl)-1,5-dimethyl-1,2,4-triazol-3-one (PubChem CID 14708603) has the molecular formula C10H10ClN3O and a molecular weight of 223.66 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-1,5-dimethyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-(4-chlorophenyl)-1,5-dimethyl-1,2,4-triazol-3-one
PubChem CID14708603
Molecular FormulaC10H10ClN3O
Molecular Weight223.66 g/mol
Exact Mass223.05
IUPAC Name2-(4-chlorophenyl)-1,5-dimethyl-1,2,4-triazol-3-one
SMILESCc1nc(=O)n(-c2ccc(Cl)cc2)n1C
InChIInChI=1S/C10H10ClN3O/c1-7-12-10(15)14(13(7)2)9-5-3-8(11)4-6-9/h3-6H,1-2H3
InChIKeyDELMKCLWZIHTPI-UHFFFAOYSA-N
XLogP1.53
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.66
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-1,5-dimethyl-1,2,4-triazol-3-one?
The IUPAC name of 2-(4-chlorophenyl)-1,5-dimethyl-1,2,4-triazol-3-one (CID 14708603) is 2-(4-chlorophenyl)-1,5-dimethyl-1,2,4-triazol-3-one.
What is the SMILES notation for 2-(4-chlorophenyl)-1,5-dimethyl-1,2,4-triazol-3-one?
The canonical SMILES for 2-(4-chlorophenyl)-1,5-dimethyl-1,2,4-triazol-3-one is Cc1nc(=O)n(-c2ccc(Cl)cc2)n1C.
What is the InChIKey of 2-(4-chlorophenyl)-1,5-dimethyl-1,2,4-triazol-3-one?
The InChIKey is DELMKCLWZIHTPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClN3O/c1-7-12-10(15)14(13(7)2)9-5-3-8(11)4-6-9/h3-6H,1-2H3.
What are the key properties of 2-(4-chlorophenyl)-1,5-dimethyl-1,2,4-triazol-3-one?
2-(4-chlorophenyl)-1,5-dimethyl-1,2,4-triazol-3-one has a molecular weight of 223.66 g/mol, XLogP of 1.53, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-1,5-dimethyl-1,2,4-triazol-3-one is sourced from PubChem (CID 14708603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).