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

C17H15Cl2N3O — CID 4552166

IUPAC1,2-bis(4-chlorophenyl)-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-3-one
SMILESO=C1N(c2ccc(Cl)cc2)C(c2ccc(Cl)cc2)N2CCCN12
InChIInChI=1S/C17H15Cl2N3O/c18-13-4-2-12(3-5-13)16-20-10-1-11-21(20)17(23)22(16)15-8-6-14(19)7-9-15/h2-9,16H,1,10-11H2
InChIKeyUZCHRESNJPUUIR-UHFFFAOYSA-N
MW348.23 g/mol
LogP4.55
Rot. Bonds2

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

1,2-bis(4-chlorophenyl)-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-3-one (PubChem CID 4552166) has the molecular formula C17H15Cl2N3O and a molecular weight of 348.23 g/mol. Its IUPAC name is 1,2-bis(4-chlorophenyl)-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-3-one.

Molecular Properties

Compound Name1,2-bis(4-chlorophenyl)-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-3-one
PubChem CID4552166
Molecular FormulaC17H15Cl2N3O
Molecular Weight348.23 g/mol
Exact Mass347.06
IUPAC Name1,2-bis(4-chlorophenyl)-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-3-one
SMILESO=C1N(c2ccc(Cl)cc2)C(c2ccc(Cl)cc2)N2CCCN12
InChIInChI=1S/C17H15Cl2N3O/c18-13-4-2-12(3-5-13)16-20-10-1-11-21(20)17(23)22(16)15-8-6-14(19)7-9-15/h2-9,16H,1,10-11H2
InChIKeyUZCHRESNJPUUIR-UHFFFAOYSA-N
XLogP4.55
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.23
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,2-bis(4-chlorophenyl)-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-3-one?
The IUPAC name of 1,2-bis(4-chlorophenyl)-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-3-one (CID 4552166) is 1,2-bis(4-chlorophenyl)-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-3-one.
What is the SMILES notation for 1,2-bis(4-chlorophenyl)-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-3-one?
The canonical SMILES for 1,2-bis(4-chlorophenyl)-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-3-one is O=C1N(c2ccc(Cl)cc2)C(c2ccc(Cl)cc2)N2CCCN12.
What is the InChIKey of 1,2-bis(4-chlorophenyl)-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-3-one?
The InChIKey is UZCHRESNJPUUIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15Cl2N3O/c18-13-4-2-12(3-5-13)16-20-10-1-11-21(20)17(23)22(16)15-8-6-14(19)7-9-15/h2-9,16H,1,10-11H2.
What are the key properties of 1,2-bis(4-chlorophenyl)-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-3-one?
1,2-bis(4-chlorophenyl)-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-3-one has a molecular weight of 348.23 g/mol, XLogP of 4.55, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis(4-chlorophenyl)-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-3-one is sourced from PubChem (CID 4552166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).