N-[3-[4-(2,5-dimethylphenyl)piperazin-1-yl]propyl]-5-(4-fluorophenyl)-2H-triazole-4-carboxamide

C24H29FN6O — CID 91624314

IUPACN-[3-[4-(2,5-dimethylphenyl)piperazin-1-yl]propyl]-5-(4-fluorophenyl)-2H-triazole-4-carboxamide
SMILESCc1ccc(C)c(N2CCN(CCCNC(=O)c3n[nH]nc3-c3ccc(F)cc3)CC2)c1
InChIInChI=1S/C24H29FN6O/c1-17-4-5-18(2)21(16-17)31-14-12-30(13-15-31)11-3-10-26-24(32)23-22(27-29-28-23)19-6-8-20(25)9-7-19/h4-9,16H,3,10-15H2,1-2H3,(H,26,32)(H,27,28,29)
InChIKeyZEKWAADSQVSLCS-UHFFFAOYSA-N
MW436.54 g/mol
LogP3.17
Rot. Bonds7

About N-[3-[4-(2,5-dimethylphenyl)piperazin-1-yl]propyl]-5-(4-fluorophenyl)-2H-triazole-4-carboxamide

N-[3-[4-(2,5-dimethylphenyl)piperazin-1-yl]propyl]-5-(4-fluorophenyl)-2H-triazole-4-carboxamide (PubChem CID 91624314) has the molecular formula C24H29FN6O and a molecular weight of 436.54 g/mol. Its IUPAC name is N-[3-[4-(2,5-dimethylphenyl)piperazin-1-yl]propyl]-5-(4-fluorophenyl)-2H-triazole-4-carboxamide.

Molecular Properties

Compound NameN-[3-[4-(2,5-dimethylphenyl)piperazin-1-yl]propyl]-5-(4-fluorophenyl)-2H-triazole-4-carboxamide
PubChem CID91624314
Molecular FormulaC24H29FN6O
Molecular Weight436.54 g/mol
Exact Mass436.24
IUPAC NameN-[3-[4-(2,5-dimethylphenyl)piperazin-1-yl]propyl]-5-(4-fluorophenyl)-2H-triazole-4-carboxamide
SMILESCc1ccc(C)c(N2CCN(CCCNC(=O)c3n[nH]nc3-c3ccc(F)cc3)CC2)c1
InChIInChI=1S/C24H29FN6O/c1-17-4-5-18(2)21(16-17)31-14-12-30(13-15-31)11-3-10-26-24(32)23-22(27-29-28-23)19-6-8-20(25)9-7-19/h4-9,16H,3,10-15H2,1-2H3,(H,26,32)(H,27,28,29)
InChIKeyZEKWAADSQVSLCS-UHFFFAOYSA-N
XLogP3.17
TPSA77.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.54
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(2,5-dimethylphenyl)piperazin-1-yl]propyl]-5-(4-fluorophenyl)-2H-triazole-4-carboxamide?
The IUPAC name of N-[3-[4-(2,5-dimethylphenyl)piperazin-1-yl]propyl]-5-(4-fluorophenyl)-2H-triazole-4-carboxamide (CID 91624314) is N-[3-[4-(2,5-dimethylphenyl)piperazin-1-yl]propyl]-5-(4-fluorophenyl)-2H-triazole-4-carboxamide.
What is the SMILES notation for N-[3-[4-(2,5-dimethylphenyl)piperazin-1-yl]propyl]-5-(4-fluorophenyl)-2H-triazole-4-carboxamide?
The canonical SMILES for N-[3-[4-(2,5-dimethylphenyl)piperazin-1-yl]propyl]-5-(4-fluorophenyl)-2H-triazole-4-carboxamide is Cc1ccc(C)c(N2CCN(CCCNC(=O)c3n[nH]nc3-c3ccc(F)cc3)CC2)c1.
What is the InChIKey of N-[3-[4-(2,5-dimethylphenyl)piperazin-1-yl]propyl]-5-(4-fluorophenyl)-2H-triazole-4-carboxamide?
The InChIKey is ZEKWAADSQVSLCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN6O/c1-17-4-5-18(2)21(16-17)31-14-12-30(13-15-31)11-3-10-26-24(32)23-22(27-29-28-23)19-6-8-20(25)9-7-19/h4-9,16H,3,10-15H2,1-2H3,(H,26,32)(H,27,28,29).
What are the key properties of N-[3-[4-(2,5-dimethylphenyl)piperazin-1-yl]propyl]-5-(4-fluorophenyl)-2H-triazole-4-carboxamide?
N-[3-[4-(2,5-dimethylphenyl)piperazin-1-yl]propyl]-5-(4-fluorophenyl)-2H-triazole-4-carboxamide has a molecular weight of 436.54 g/mol, XLogP of 3.17, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(2,5-dimethylphenyl)piperazin-1-yl]propyl]-5-(4-fluorophenyl)-2H-triazole-4-carboxamide is sourced from PubChem (CID 91624314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).