N-(3H-benzimidazol-5-yl)-1-[1-(2-fluorophenyl)ethyl]triazole-4-carboxamide

C18H15FN6O — CID 646002

IUPACN-(3H-benzimidazol-5-yl)-1-[1-(2-fluorophenyl)ethyl]triazole-4-carboxamide
SMILESCC(c1ccccc1F)n1cc(C(=O)Nc2ccc3nc[nH]c3c2)nn1
InChIInChI=1S/C18H15FN6O/c1-11(13-4-2-3-5-14(13)19)25-9-17(23-24-25)18(26)22-12-6-7-15-16(8-12)21-10-20-15/h2-11H,1H3,(H,20,21)(H,22,26)
InChIKeyDQFCOPGGQJAOFI-UHFFFAOYSA-N
MW350.36 g/mol
LogP3.16
Rot. Bonds4

About N-(3H-benzimidazol-5-yl)-1-[1-(2-fluorophenyl)ethyl]triazole-4-carboxamide

N-(3H-benzimidazol-5-yl)-1-[1-(2-fluorophenyl)ethyl]triazole-4-carboxamide (PubChem CID 646002) has the molecular formula C18H15FN6O and a molecular weight of 350.36 g/mol. Its IUPAC name is N-(3H-benzimidazol-5-yl)-1-[1-(2-fluorophenyl)ethyl]triazole-4-carboxamide.

Molecular Properties

Compound NameN-(3H-benzimidazol-5-yl)-1-[1-(2-fluorophenyl)ethyl]triazole-4-carboxamide
PubChem CID646002
Molecular FormulaC18H15FN6O
Molecular Weight350.36 g/mol
Exact Mass350.13
IUPAC NameN-(3H-benzimidazol-5-yl)-1-[1-(2-fluorophenyl)ethyl]triazole-4-carboxamide
SMILESCC(c1ccccc1F)n1cc(C(=O)Nc2ccc3nc[nH]c3c2)nn1
InChIInChI=1S/C18H15FN6O/c1-11(13-4-2-3-5-14(13)19)25-9-17(23-24-25)18(26)22-12-6-7-15-16(8-12)21-10-20-15/h2-11H,1H3,(H,20,21)(H,22,26)
InChIKeyDQFCOPGGQJAOFI-UHFFFAOYSA-N
XLogP3.16
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.36
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3H-benzimidazol-5-yl)-1-[1-(2-fluorophenyl)ethyl]triazole-4-carboxamide?
The IUPAC name of N-(3H-benzimidazol-5-yl)-1-[1-(2-fluorophenyl)ethyl]triazole-4-carboxamide (CID 646002) is N-(3H-benzimidazol-5-yl)-1-[1-(2-fluorophenyl)ethyl]triazole-4-carboxamide.
What is the SMILES notation for N-(3H-benzimidazol-5-yl)-1-[1-(2-fluorophenyl)ethyl]triazole-4-carboxamide?
The canonical SMILES for N-(3H-benzimidazol-5-yl)-1-[1-(2-fluorophenyl)ethyl]triazole-4-carboxamide is CC(c1ccccc1F)n1cc(C(=O)Nc2ccc3nc[nH]c3c2)nn1.
What is the InChIKey of N-(3H-benzimidazol-5-yl)-1-[1-(2-fluorophenyl)ethyl]triazole-4-carboxamide?
The InChIKey is DQFCOPGGQJAOFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15FN6O/c1-11(13-4-2-3-5-14(13)19)25-9-17(23-24-25)18(26)22-12-6-7-15-16(8-12)21-10-20-15/h2-11H,1H3,(H,20,21)(H,22,26).
What are the key properties of N-(3H-benzimidazol-5-yl)-1-[1-(2-fluorophenyl)ethyl]triazole-4-carboxamide?
N-(3H-benzimidazol-5-yl)-1-[1-(2-fluorophenyl)ethyl]triazole-4-carboxamide has a molecular weight of 350.36 g/mol, XLogP of 3.16, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3H-benzimidazol-5-yl)-1-[1-(2-fluorophenyl)ethyl]triazole-4-carboxamide is sourced from PubChem (CID 646002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).