N-[3-(1H-benzimidazol-2-yl)propyl]-1-[1-(2-fluorophenyl)ethyl]triazole-4-carboxamide

C21H21FN6O — CID 3231043

IUPACN-[3-(1H-benzimidazol-2-yl)propyl]-1-[1-(2-fluorophenyl)ethyl]triazole-4-carboxamide
SMILESCC(c1ccccc1F)n1cc(C(=O)NCCCc2nc3ccccc3[nH]2)nn1
InChIInChI=1S/C21H21FN6O/c1-14(15-7-2-3-8-16(15)22)28-13-19(26-27-28)21(29)23-12-6-11-20-24-17-9-4-5-10-18(17)25-20/h2-5,7-10,13-14H,6,11-12H2,1H3,(H,23,29)(H,24,25)
InChIKeyIQJKJPAMDNARSV-UHFFFAOYSA-N
MW392.44 g/mol
LogP3.27
Rot. Bonds7

About N-[3-(1H-benzimidazol-2-yl)propyl]-1-[1-(2-fluorophenyl)ethyl]triazole-4-carboxamide

N-[3-(1H-benzimidazol-2-yl)propyl]-1-[1-(2-fluorophenyl)ethyl]triazole-4-carboxamide (PubChem CID 3231043) has the molecular formula C21H21FN6O and a molecular weight of 392.44 g/mol. Its IUPAC name is N-[3-(1H-benzimidazol-2-yl)propyl]-1-[1-(2-fluorophenyl)ethyl]triazole-4-carboxamide.

Molecular Properties

Compound NameN-[3-(1H-benzimidazol-2-yl)propyl]-1-[1-(2-fluorophenyl)ethyl]triazole-4-carboxamide
PubChem CID3231043
Molecular FormulaC21H21FN6O
Molecular Weight392.44 g/mol
Exact Mass392.18
IUPAC NameN-[3-(1H-benzimidazol-2-yl)propyl]-1-[1-(2-fluorophenyl)ethyl]triazole-4-carboxamide
SMILESCC(c1ccccc1F)n1cc(C(=O)NCCCc2nc3ccccc3[nH]2)nn1
InChIInChI=1S/C21H21FN6O/c1-14(15-7-2-3-8-16(15)22)28-13-19(26-27-28)21(29)23-12-6-11-20-24-17-9-4-5-10-18(17)25-20/h2-5,7-10,13-14H,6,11-12H2,1H3,(H,23,29)(H,24,25)
InChIKeyIQJKJPAMDNARSV-UHFFFAOYSA-N
XLogP3.27
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.44
LogP ≤ 53.27
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-(1H-benzimidazol-2-yl)propyl]-1-[1-(2-fluorophenyl)ethyl]triazole-4-carboxamide?
The IUPAC name of N-[3-(1H-benzimidazol-2-yl)propyl]-1-[1-(2-fluorophenyl)ethyl]triazole-4-carboxamide (CID 3231043) is N-[3-(1H-benzimidazol-2-yl)propyl]-1-[1-(2-fluorophenyl)ethyl]triazole-4-carboxamide.
What is the SMILES notation for N-[3-(1H-benzimidazol-2-yl)propyl]-1-[1-(2-fluorophenyl)ethyl]triazole-4-carboxamide?
The canonical SMILES for N-[3-(1H-benzimidazol-2-yl)propyl]-1-[1-(2-fluorophenyl)ethyl]triazole-4-carboxamide is CC(c1ccccc1F)n1cc(C(=O)NCCCc2nc3ccccc3[nH]2)nn1.
What is the InChIKey of N-[3-(1H-benzimidazol-2-yl)propyl]-1-[1-(2-fluorophenyl)ethyl]triazole-4-carboxamide?
The InChIKey is IQJKJPAMDNARSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN6O/c1-14(15-7-2-3-8-16(15)22)28-13-19(26-27-28)21(29)23-12-6-11-20-24-17-9-4-5-10-18(17)25-20/h2-5,7-10,13-14H,6,11-12H2,1H3,(H,23,29)(H,24,25).
What are the key properties of N-[3-(1H-benzimidazol-2-yl)propyl]-1-[1-(2-fluorophenyl)ethyl]triazole-4-carboxamide?
N-[3-(1H-benzimidazol-2-yl)propyl]-1-[1-(2-fluorophenyl)ethyl]triazole-4-carboxamide has a molecular weight of 392.44 g/mol, XLogP of 3.27, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1H-benzimidazol-2-yl)propyl]-1-[1-(2-fluorophenyl)ethyl]triazole-4-carboxamide is sourced from PubChem (CID 3231043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).