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

C20H19FN6O2 — CID 2991105

IUPACN-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]-1H-1,2,4-triazole-5-carboxamide
SMILESO=C(Nc1ccc(N2CCN(C(=O)c3ccccc3F)CC2)cc1)c1ncn[nH]1
InChIInChI=1S/C20H19FN6O2/c21-17-4-2-1-3-16(17)20(29)27-11-9-26(10-12-27)15-7-5-14(6-8-15)24-19(28)18-22-13-23-25-18/h1-8,13H,9-12H2,(H,24,28)(H,22,23,25)
InChIKeyGLGAFECNTZWTEW-UHFFFAOYSA-N
MW394.41 g/mol
LogP2.16
Rot. Bonds4

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

N-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]-1H-1,2,4-triazole-5-carboxamide (PubChem CID 2991105) has the molecular formula C20H19FN6O2 and a molecular weight of 394.41 g/mol. Its IUPAC name is N-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]-1H-1,2,4-triazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]-1H-1,2,4-triazole-5-carboxamide
PubChem CID2991105
Molecular FormulaC20H19FN6O2
Molecular Weight394.41 g/mol
Exact Mass394.16
IUPAC NameN-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]-1H-1,2,4-triazole-5-carboxamide
SMILESO=C(Nc1ccc(N2CCN(C(=O)c3ccccc3F)CC2)cc1)c1ncn[nH]1
InChIInChI=1S/C20H19FN6O2/c21-17-4-2-1-3-16(17)20(29)27-11-9-26(10-12-27)15-7-5-14(6-8-15)24-19(28)18-22-13-23-25-18/h1-8,13H,9-12H2,(H,24,28)(H,22,23,25)
InChIKeyGLGAFECNTZWTEW-UHFFFAOYSA-N
XLogP2.16
TPSA94.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.41
LogP ≤ 52.16
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-(2-fluorobenzoyl)piperazin-1-yl]phenyl]-1H-1,2,4-triazole-5-carboxamide?
The IUPAC name of N-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]-1H-1,2,4-triazole-5-carboxamide (CID 2991105) is N-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]-1H-1,2,4-triazole-5-carboxamide.
What is the SMILES notation for N-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]-1H-1,2,4-triazole-5-carboxamide?
The canonical SMILES for N-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]-1H-1,2,4-triazole-5-carboxamide is O=C(Nc1ccc(N2CCN(C(=O)c3ccccc3F)CC2)cc1)c1ncn[nH]1.
What is the InChIKey of N-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]-1H-1,2,4-triazole-5-carboxamide?
The InChIKey is GLGAFECNTZWTEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN6O2/c21-17-4-2-1-3-16(17)20(29)27-11-9-26(10-12-27)15-7-5-14(6-8-15)24-19(28)18-22-13-23-25-18/h1-8,13H,9-12H2,(H,24,28)(H,22,23,25).
What are the key properties of N-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]-1H-1,2,4-triazole-5-carboxamide?
N-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]-1H-1,2,4-triazole-5-carboxamide has a molecular weight of 394.41 g/mol, XLogP of 2.16, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]-1H-1,2,4-triazole-5-carboxamide is sourced from PubChem (CID 2991105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).