1-(4-chlorophenyl)-3-[4-(4-methylpiperazin-1-yl)anilino]-5-(1,2,4-triazol-1-yl)pyridin-2-one

C24H24ClN7O — CID 172834296

IUPAC1-(4-chlorophenyl)-3-[4-(4-methylpiperazin-1-yl)anilino]-5-(1,2,4-triazol-1-yl)pyridin-2-one
SMILESCN1CCN(c2ccc(Nc3cc(-n4cncn4)cn(-c4ccc(Cl)cc4)c3=O)cc2)CC1
InChIInChI=1S/C24H24ClN7O/c1-29-10-12-30(13-11-29)20-8-4-19(5-9-20)28-23-14-22(32-17-26-16-27-32)15-31(24(23)33)21-6-2-18(25)3-7-21/h2-9,14-17,28H,10-13H2,1H3
InChIKeyVYCYDZFRDOWCLY-UHFFFAOYSA-N
MW461.96 g/mol
LogP3.57
Rot. Bonds5

About 1-(4-chlorophenyl)-3-[4-(4-methylpiperazin-1-yl)anilino]-5-(1,2,4-triazol-1-yl)pyridin-2-one

1-(4-chlorophenyl)-3-[4-(4-methylpiperazin-1-yl)anilino]-5-(1,2,4-triazol-1-yl)pyridin-2-one (PubChem CID 172834296) has the molecular formula C24H24ClN7O and a molecular weight of 461.96 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[4-(4-methylpiperazin-1-yl)anilino]-5-(1,2,4-triazol-1-yl)pyridin-2-one.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[4-(4-methylpiperazin-1-yl)anilino]-5-(1,2,4-triazol-1-yl)pyridin-2-one
PubChem CID172834296
Molecular FormulaC24H24ClN7O
Molecular Weight461.96 g/mol
Exact Mass461.17
IUPAC Name1-(4-chlorophenyl)-3-[4-(4-methylpiperazin-1-yl)anilino]-5-(1,2,4-triazol-1-yl)pyridin-2-one
SMILESCN1CCN(c2ccc(Nc3cc(-n4cncn4)cn(-c4ccc(Cl)cc4)c3=O)cc2)CC1
InChIInChI=1S/C24H24ClN7O/c1-29-10-12-30(13-11-29)20-8-4-19(5-9-20)28-23-14-22(32-17-26-16-27-32)15-31(24(23)33)21-6-2-18(25)3-7-21/h2-9,14-17,28H,10-13H2,1H3
InChIKeyVYCYDZFRDOWCLY-UHFFFAOYSA-N
XLogP3.57
TPSA71.22 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.96
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-[4-(4-methylpiperazin-1-yl)anilino]-5-(1,2,4-triazol-1-yl)pyridin-2-one?
The IUPAC name of 1-(4-chlorophenyl)-3-[4-(4-methylpiperazin-1-yl)anilino]-5-(1,2,4-triazol-1-yl)pyridin-2-one (CID 172834296) is 1-(4-chlorophenyl)-3-[4-(4-methylpiperazin-1-yl)anilino]-5-(1,2,4-triazol-1-yl)pyridin-2-one.
What is the SMILES notation for 1-(4-chlorophenyl)-3-[4-(4-methylpiperazin-1-yl)anilino]-5-(1,2,4-triazol-1-yl)pyridin-2-one?
The canonical SMILES for 1-(4-chlorophenyl)-3-[4-(4-methylpiperazin-1-yl)anilino]-5-(1,2,4-triazol-1-yl)pyridin-2-one is CN1CCN(c2ccc(Nc3cc(-n4cncn4)cn(-c4ccc(Cl)cc4)c3=O)cc2)CC1.
What is the InChIKey of 1-(4-chlorophenyl)-3-[4-(4-methylpiperazin-1-yl)anilino]-5-(1,2,4-triazol-1-yl)pyridin-2-one?
The InChIKey is VYCYDZFRDOWCLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN7O/c1-29-10-12-30(13-11-29)20-8-4-19(5-9-20)28-23-14-22(32-17-26-16-27-32)15-31(24(23)33)21-6-2-18(25)3-7-21/h2-9,14-17,28H,10-13H2,1H3.
What are the key properties of 1-(4-chlorophenyl)-3-[4-(4-methylpiperazin-1-yl)anilino]-5-(1,2,4-triazol-1-yl)pyridin-2-one?
1-(4-chlorophenyl)-3-[4-(4-methylpiperazin-1-yl)anilino]-5-(1,2,4-triazol-1-yl)pyridin-2-one has a molecular weight of 461.96 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-[4-(4-methylpiperazin-1-yl)anilino]-5-(1,2,4-triazol-1-yl)pyridin-2-one is sourced from PubChem (CID 172834296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).