2-(3-chlorophenyl)-1-(4-methylphenyl)-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-3-one

C18H18ClN3O — CID 3784133

IUPAC2-(3-chlorophenyl)-1-(4-methylphenyl)-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-3-one
SMILESCc1ccc(C2N(c3cccc(Cl)c3)C(=O)N3CCCN23)cc1
InChIInChI=1S/C18H18ClN3O/c1-13-6-8-14(9-7-13)17-20-10-3-11-21(20)18(23)22(17)16-5-2-4-15(19)12-16/h2,4-9,12,17H,3,10-11H2,1H3
InChIKeyKXKLSSBTIXVEBA-UHFFFAOYSA-N
MW327.82 g/mol
LogP4.21
Rot. Bonds2

About 2-(3-chlorophenyl)-1-(4-methylphenyl)-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-3-one

2-(3-chlorophenyl)-1-(4-methylphenyl)-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-3-one (PubChem CID 3784133) has the molecular formula C18H18ClN3O and a molecular weight of 327.82 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-1-(4-methylphenyl)-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-3-one.

Molecular Properties

Compound Name2-(3-chlorophenyl)-1-(4-methylphenyl)-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-3-one
PubChem CID3784133
Molecular FormulaC18H18ClN3O
Molecular Weight327.82 g/mol
Exact Mass327.11
IUPAC Name2-(3-chlorophenyl)-1-(4-methylphenyl)-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-3-one
SMILESCc1ccc(C2N(c3cccc(Cl)c3)C(=O)N3CCCN23)cc1
InChIInChI=1S/C18H18ClN3O/c1-13-6-8-14(9-7-13)17-20-10-3-11-21(20)18(23)22(17)16-5-2-4-15(19)12-16/h2,4-9,12,17H,3,10-11H2,1H3
InChIKeyKXKLSSBTIXVEBA-UHFFFAOYSA-N
XLogP4.21
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.82
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-(3-chlorophenyl)-1-(4-methylphenyl)-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-1-(4-methylphenyl)-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-3-one?
The IUPAC name of 2-(3-chlorophenyl)-1-(4-methylphenyl)-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-3-one (CID 3784133) is 2-(3-chlorophenyl)-1-(4-methylphenyl)-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-3-one.
What is the SMILES notation for 2-(3-chlorophenyl)-1-(4-methylphenyl)-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-3-one?
The canonical SMILES for 2-(3-chlorophenyl)-1-(4-methylphenyl)-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-3-one is Cc1ccc(C2N(c3cccc(Cl)c3)C(=O)N3CCCN23)cc1.
What is the InChIKey of 2-(3-chlorophenyl)-1-(4-methylphenyl)-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-3-one?
The InChIKey is KXKLSSBTIXVEBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3O/c1-13-6-8-14(9-7-13)17-20-10-3-11-21(20)18(23)22(17)16-5-2-4-15(19)12-16/h2,4-9,12,17H,3,10-11H2,1H3.
What are the key properties of 2-(3-chlorophenyl)-1-(4-methylphenyl)-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-3-one?
2-(3-chlorophenyl)-1-(4-methylphenyl)-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-3-one has a molecular weight of 327.82 g/mol, XLogP of 4.21, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-1-(4-methylphenyl)-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-3-one is sourced from PubChem (CID 3784133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).