N-[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]-1H-1,2,4-triazole-5-carboxamide

C20H19ClN6O2 — CID 1090689

IUPACN-[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]-1H-1,2,4-triazole-5-carboxamide
SMILESO=C(Nc1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(Cl)c1)c1ncn[nH]1
InChIInChI=1S/C20H19ClN6O2/c21-16-12-15(24-19(28)18-22-13-23-25-18)6-7-17(16)26-8-10-27(11-9-26)20(29)14-4-2-1-3-5-14/h1-7,12-13H,8-11H2,(H,24,28)(H,22,23,25)
InChIKeyCTFXORHFNIBJEZ-UHFFFAOYSA-N
MW410.87 g/mol
LogP2.67
Rot. Bonds4

About N-[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]-1H-1,2,4-triazole-5-carboxamide

N-[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]-1H-1,2,4-triazole-5-carboxamide (PubChem CID 1090689) has the molecular formula C20H19ClN6O2 and a molecular weight of 410.87 g/mol. Its IUPAC name is N-[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]-1H-1,2,4-triazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]-1H-1,2,4-triazole-5-carboxamide
PubChem CID1090689
Molecular FormulaC20H19ClN6O2
Molecular Weight410.87 g/mol
Exact Mass410.13
IUPAC NameN-[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]-1H-1,2,4-triazole-5-carboxamide
SMILESO=C(Nc1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(Cl)c1)c1ncn[nH]1
InChIInChI=1S/C20H19ClN6O2/c21-16-12-15(24-19(28)18-22-13-23-25-18)6-7-17(16)26-8-10-27(11-9-26)20(29)14-4-2-1-3-5-14/h1-7,12-13H,8-11H2,(H,24,28)(H,22,23,25)
InChIKeyCTFXORHFNIBJEZ-UHFFFAOYSA-N
XLogP2.67
TPSA94.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.87
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 N-[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]-1H-1,2,4-triazole-5-carboxamide?
The IUPAC name of N-[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]-1H-1,2,4-triazole-5-carboxamide (CID 1090689) is N-[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]-1H-1,2,4-triazole-5-carboxamide.
What is the SMILES notation for N-[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]-1H-1,2,4-triazole-5-carboxamide?
The canonical SMILES for N-[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]-1H-1,2,4-triazole-5-carboxamide is O=C(Nc1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(Cl)c1)c1ncn[nH]1.
What is the InChIKey of N-[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]-1H-1,2,4-triazole-5-carboxamide?
The InChIKey is CTFXORHFNIBJEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN6O2/c21-16-12-15(24-19(28)18-22-13-23-25-18)6-7-17(16)26-8-10-27(11-9-26)20(29)14-4-2-1-3-5-14/h1-7,12-13H,8-11H2,(H,24,28)(H,22,23,25).
What are the key properties of N-[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]-1H-1,2,4-triazole-5-carboxamide?
N-[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]-1H-1,2,4-triazole-5-carboxamide has a molecular weight of 410.87 g/mol, XLogP of 2.67, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]-1H-1,2,4-triazole-5-carboxamide is sourced from PubChem (CID 1090689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).