N-[3-(6-fluoro-1H-benzimidazol-2-yl)propyl]-1-methyl-5-oxo-4H-1,2,4-triazole-3-carboxamide

C14H15FN6O2 — CID 162625615

IUPACN-[3-(6-fluoro-1H-benzimidazol-2-yl)propyl]-1-methyl-5-oxo-4H-1,2,4-triazole-3-carboxamide
SMILESCn1nc(C(=O)NCCCc2nc3ccc(F)cc3[nH]2)[nH]c1=O
InChIInChI=1S/C14H15FN6O2/c1-21-14(23)19-12(20-21)13(22)16-6-2-3-11-17-9-5-4-8(15)7-10(9)18-11/h4-5,7H,2-3,6H2,1H3,(H,16,22)(H,17,18)(H,19,20,23)
InChIKeyUCRIDXZANVHWJJ-UHFFFAOYSA-N
MW318.31 g/mol
LogP0.49
Rot. Bonds5

About N-[3-(6-fluoro-1H-benzimidazol-2-yl)propyl]-1-methyl-5-oxo-4H-1,2,4-triazole-3-carboxamide

N-[3-(6-fluoro-1H-benzimidazol-2-yl)propyl]-1-methyl-5-oxo-4H-1,2,4-triazole-3-carboxamide (PubChem CID 162625615) has the molecular formula C14H15FN6O2 and a molecular weight of 318.31 g/mol. Its IUPAC name is N-[3-(6-fluoro-1H-benzimidazol-2-yl)propyl]-1-methyl-5-oxo-4H-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound NameN-[3-(6-fluoro-1H-benzimidazol-2-yl)propyl]-1-methyl-5-oxo-4H-1,2,4-triazole-3-carboxamide
PubChem CID162625615
Molecular FormulaC14H15FN6O2
Molecular Weight318.31 g/mol
Exact Mass318.12
IUPAC NameN-[3-(6-fluoro-1H-benzimidazol-2-yl)propyl]-1-methyl-5-oxo-4H-1,2,4-triazole-3-carboxamide
SMILESCn1nc(C(=O)NCCCc2nc3ccc(F)cc3[nH]2)[nH]c1=O
InChIInChI=1S/C14H15FN6O2/c1-21-14(23)19-12(20-21)13(22)16-6-2-3-11-17-9-5-4-8(15)7-10(9)18-11/h4-5,7H,2-3,6H2,1H3,(H,16,22)(H,17,18)(H,19,20,23)
InChIKeyUCRIDXZANVHWJJ-UHFFFAOYSA-N
XLogP0.49
TPSA108.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.31
LogP ≤ 50.49
H-Bond Donors ≤ 53
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-(6-fluoro-1H-benzimidazol-2-yl)propyl]-1-methyl-5-oxo-4H-1,2,4-triazole-3-carboxamide?
The IUPAC name of N-[3-(6-fluoro-1H-benzimidazol-2-yl)propyl]-1-methyl-5-oxo-4H-1,2,4-triazole-3-carboxamide (CID 162625615) is N-[3-(6-fluoro-1H-benzimidazol-2-yl)propyl]-1-methyl-5-oxo-4H-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for N-[3-(6-fluoro-1H-benzimidazol-2-yl)propyl]-1-methyl-5-oxo-4H-1,2,4-triazole-3-carboxamide?
The canonical SMILES for N-[3-(6-fluoro-1H-benzimidazol-2-yl)propyl]-1-methyl-5-oxo-4H-1,2,4-triazole-3-carboxamide is Cn1nc(C(=O)NCCCc2nc3ccc(F)cc3[nH]2)[nH]c1=O.
What is the InChIKey of N-[3-(6-fluoro-1H-benzimidazol-2-yl)propyl]-1-methyl-5-oxo-4H-1,2,4-triazole-3-carboxamide?
The InChIKey is UCRIDXZANVHWJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN6O2/c1-21-14(23)19-12(20-21)13(22)16-6-2-3-11-17-9-5-4-8(15)7-10(9)18-11/h4-5,7H,2-3,6H2,1H3,(H,16,22)(H,17,18)(H,19,20,23).
What are the key properties of N-[3-(6-fluoro-1H-benzimidazol-2-yl)propyl]-1-methyl-5-oxo-4H-1,2,4-triazole-3-carboxamide?
N-[3-(6-fluoro-1H-benzimidazol-2-yl)propyl]-1-methyl-5-oxo-4H-1,2,4-triazole-3-carboxamide has a molecular weight of 318.31 g/mol, XLogP of 0.49, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(6-fluoro-1H-benzimidazol-2-yl)propyl]-1-methyl-5-oxo-4H-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 162625615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).