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

C17H16ClN3O — CID 739108

IUPAC(1S)-1-(4-chlorophenyl)-2-phenyl-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-3-one
SMILESO=C1N(c2ccccc2)[C@H](c2ccc(Cl)cc2)N2CCCN12
InChIInChI=1S/C17H16ClN3O/c18-14-9-7-13(8-10-14)16-19-11-4-12-20(19)17(22)21(16)15-5-2-1-3-6-15/h1-3,5-10,16H,4,11-12H2/t16-/m1/s1
InChIKeyDSHWMQDBYTYDDK-MRXNPFEDSA-N
MW313.79 g/mol
LogP3.90
Rot. Bonds2

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

(1S)-1-(4-chlorophenyl)-2-phenyl-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-3-one (PubChem CID 739108) has the molecular formula C17H16ClN3O and a molecular weight of 313.79 g/mol. Its IUPAC name is (1S)-1-(4-chlorophenyl)-2-phenyl-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-3-one.

Molecular Properties

Compound Name(1S)-1-(4-chlorophenyl)-2-phenyl-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-3-one
PubChem CID739108
Molecular FormulaC17H16ClN3O
Molecular Weight313.79 g/mol
Exact Mass313.10
IUPAC Name(1S)-1-(4-chlorophenyl)-2-phenyl-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-3-one
SMILESO=C1N(c2ccccc2)[C@H](c2ccc(Cl)cc2)N2CCCN12
InChIInChI=1S/C17H16ClN3O/c18-14-9-7-13(8-10-14)16-19-11-4-12-20(19)17(22)21(16)15-5-2-1-3-6-15/h1-3,5-10,16H,4,11-12H2/t16-/m1/s1
InChIKeyDSHWMQDBYTYDDK-MRXNPFEDSA-N
XLogP3.90
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.79
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-(4-chlorophenyl)-2-phenyl-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-3-one?
The IUPAC name of (1S)-1-(4-chlorophenyl)-2-phenyl-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-3-one (CID 739108) is (1S)-1-(4-chlorophenyl)-2-phenyl-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-3-one.
What is the SMILES notation for (1S)-1-(4-chlorophenyl)-2-phenyl-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-3-one?
The canonical SMILES for (1S)-1-(4-chlorophenyl)-2-phenyl-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-3-one is O=C1N(c2ccccc2)[C@H](c2ccc(Cl)cc2)N2CCCN12.
What is the InChIKey of (1S)-1-(4-chlorophenyl)-2-phenyl-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-3-one?
The InChIKey is DSHWMQDBYTYDDK-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H16ClN3O/c18-14-9-7-13(8-10-14)16-19-11-4-12-20(19)17(22)21(16)15-5-2-1-3-6-15/h1-3,5-10,16H,4,11-12H2/t16-/m1/s1.
What are the key properties of (1S)-1-(4-chlorophenyl)-2-phenyl-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-3-one?
(1S)-1-(4-chlorophenyl)-2-phenyl-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-3-one has a molecular weight of 313.79 g/mol, XLogP of 3.90, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(4-chlorophenyl)-2-phenyl-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-3-one is sourced from PubChem (CID 739108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).