N-[4-(4-benzylpiperazin-1-yl)phenyl]-1H-1,2,4-triazole-5-carboxamide

C20H22N6O — CID 1090691

IUPACN-[4-(4-benzylpiperazin-1-yl)phenyl]-1H-1,2,4-triazole-5-carboxamide
SMILESO=C(Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1)c1ncn[nH]1
InChIInChI=1S/C20H22N6O/c27-20(19-21-15-22-24-19)23-17-6-8-18(9-7-17)26-12-10-25(11-13-26)14-16-4-2-1-3-5-16/h1-9,15H,10-14H2,(H,23,27)(H,21,22,24)
InChIKeyOPZDJNRYFSUWNO-UHFFFAOYSA-N
MW362.44 g/mol
LogP2.38
Rot. Bonds5

About N-[4-(4-benzylpiperazin-1-yl)phenyl]-1H-1,2,4-triazole-5-carboxamide

N-[4-(4-benzylpiperazin-1-yl)phenyl]-1H-1,2,4-triazole-5-carboxamide (PubChem CID 1090691) has the molecular formula C20H22N6O and a molecular weight of 362.44 g/mol. Its IUPAC name is N-[4-(4-benzylpiperazin-1-yl)phenyl]-1H-1,2,4-triazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-(4-benzylpiperazin-1-yl)phenyl]-1H-1,2,4-triazole-5-carboxamide
PubChem CID1090691
Molecular FormulaC20H22N6O
Molecular Weight362.44 g/mol
Exact Mass362.19
IUPAC NameN-[4-(4-benzylpiperazin-1-yl)phenyl]-1H-1,2,4-triazole-5-carboxamide
SMILESO=C(Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1)c1ncn[nH]1
InChIInChI=1S/C20H22N6O/c27-20(19-21-15-22-24-19)23-17-6-8-18(9-7-17)26-12-10-25(11-13-26)14-16-4-2-1-3-5-16/h1-9,15H,10-14H2,(H,23,27)(H,21,22,24)
InChIKeyOPZDJNRYFSUWNO-UHFFFAOYSA-N
XLogP2.38
TPSA77.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.44
LogP ≤ 52.38
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-benzylpiperazin-1-yl)phenyl]-1H-1,2,4-triazole-5-carboxamide?
The IUPAC name of N-[4-(4-benzylpiperazin-1-yl)phenyl]-1H-1,2,4-triazole-5-carboxamide (CID 1090691) is N-[4-(4-benzylpiperazin-1-yl)phenyl]-1H-1,2,4-triazole-5-carboxamide.
What is the SMILES notation for N-[4-(4-benzylpiperazin-1-yl)phenyl]-1H-1,2,4-triazole-5-carboxamide?
The canonical SMILES for N-[4-(4-benzylpiperazin-1-yl)phenyl]-1H-1,2,4-triazole-5-carboxamide is O=C(Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1)c1ncn[nH]1.
What is the InChIKey of N-[4-(4-benzylpiperazin-1-yl)phenyl]-1H-1,2,4-triazole-5-carboxamide?
The InChIKey is OPZDJNRYFSUWNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O/c27-20(19-21-15-22-24-19)23-17-6-8-18(9-7-17)26-12-10-25(11-13-26)14-16-4-2-1-3-5-16/h1-9,15H,10-14H2,(H,23,27)(H,21,22,24).
What are the key properties of N-[4-(4-benzylpiperazin-1-yl)phenyl]-1H-1,2,4-triazole-5-carboxamide?
N-[4-(4-benzylpiperazin-1-yl)phenyl]-1H-1,2,4-triazole-5-carboxamide has a molecular weight of 362.44 g/mol, XLogP of 2.38, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-benzylpiperazin-1-yl)phenyl]-1H-1,2,4-triazole-5-carboxamide is sourced from PubChem (CID 1090691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).