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

C14H16N6O — CID 122564722

IUPACN-[3-(1H-benzimidazol-2-yl)propyl]-5-methyl-2H-triazole-4-carboxamide
SMILESCc1n[nH]nc1C(=O)NCCCc1nc2ccccc2[nH]1
InChIInChI=1S/C14H16N6O/c1-9-13(19-20-18-9)14(21)15-8-4-7-12-16-10-5-2-3-6-11(10)17-12/h2-3,5-6H,4,7-8H2,1H3,(H,15,21)(H,16,17)(H,18,19,20)
InChIKeyNJQBVVMSOXMVBE-UHFFFAOYSA-N
MW284.32 g/mol
LogP1.35
Rot. Bonds5

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

N-[3-(1H-benzimidazol-2-yl)propyl]-5-methyl-2H-triazole-4-carboxamide (PubChem CID 122564722) has the molecular formula C14H16N6O and a molecular weight of 284.32 g/mol. Its IUPAC name is N-[3-(1H-benzimidazol-2-yl)propyl]-5-methyl-2H-triazole-4-carboxamide.

Molecular Properties

Compound NameN-[3-(1H-benzimidazol-2-yl)propyl]-5-methyl-2H-triazole-4-carboxamide
PubChem CID122564722
Molecular FormulaC14H16N6O
Molecular Weight284.32 g/mol
Exact Mass284.14
IUPAC NameN-[3-(1H-benzimidazol-2-yl)propyl]-5-methyl-2H-triazole-4-carboxamide
SMILESCc1n[nH]nc1C(=O)NCCCc1nc2ccccc2[nH]1
InChIInChI=1S/C14H16N6O/c1-9-13(19-20-18-9)14(21)15-8-4-7-12-16-10-5-2-3-6-11(10)17-12/h2-3,5-6H,4,7-8H2,1H3,(H,15,21)(H,16,17)(H,18,19,20)
InChIKeyNJQBVVMSOXMVBE-UHFFFAOYSA-N
XLogP1.35
TPSA99.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.32
LogP ≤ 51.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(1H-benzimidazol-2-yl)propyl]-4-methylbenzamide
CID 134032779
N-[3-(1H-benzimidazol-2-yl)propyl]-2-methylpropanamide
CID 2140210
N-[3-(1H-benzimidazol-2-yl)propyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
CID 71705377
2-amino-N-[3-(1H-benzimidazol-2-yl)propyl]-2-(4-methylphenyl)acetamide;dihydrochloride
CID 120669473
N-[5-(1H-benzimidazol-2-yl)pentyl]-2-methylprop-2-enamide
CID 18783633
3-amino-N-[3-(1H-benzimidazol-2-yl)propyl]-2-methylbutanamide;dihydrochloride
CID 120502679
trans-(1R,2R)-N-[3-(1H-benzimidazol-2-yl)propyl]-2-methylcyclopropane-1-carboxamide
CID 29303561
N-[3-(1H-benzimidazol-2-yl)propyl]-6-methoxypyridine-3-carboxamide
CID 42151221
N-[3-(1H-benzimidazol-2-yl)propyl]-3-pyridin-2-yl-1H-pyrazole-5-carboxamide
CID 71827608
4-amino-N-[3-(1H-benzimidazol-2-yl)propyl]pentanamide
CID 120564390
N-[2-(1H-benzimidazol-2-yl)ethyl]-5-methyl-1H-pyrazole-3-carboxamide
CID 47293402
N-[3-(1H-benzimidazol-2-yl)propyl]-4-fluoro-1H-indole-2-carboxamide
CID 36806947

Frequently Asked Questions

What is the IUPAC name of N-[3-(1H-benzimidazol-2-yl)propyl]-5-methyl-2H-triazole-4-carboxamide?
The IUPAC name of N-[3-(1H-benzimidazol-2-yl)propyl]-5-methyl-2H-triazole-4-carboxamide (CID 122564722) is N-[3-(1H-benzimidazol-2-yl)propyl]-5-methyl-2H-triazole-4-carboxamide.
What is the SMILES notation for N-[3-(1H-benzimidazol-2-yl)propyl]-5-methyl-2H-triazole-4-carboxamide?
The canonical SMILES for N-[3-(1H-benzimidazol-2-yl)propyl]-5-methyl-2H-triazole-4-carboxamide is Cc1n[nH]nc1C(=O)NCCCc1nc2ccccc2[nH]1.
What is the InChIKey of N-[3-(1H-benzimidazol-2-yl)propyl]-5-methyl-2H-triazole-4-carboxamide?
The InChIKey is NJQBVVMSOXMVBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N6O/c1-9-13(19-20-18-9)14(21)15-8-4-7-12-16-10-5-2-3-6-11(10)17-12/h2-3,5-6H,4,7-8H2,1H3,(H,15,21)(H,16,17)(H,18,19,20).
What are the key properties of N-[3-(1H-benzimidazol-2-yl)propyl]-5-methyl-2H-triazole-4-carboxamide?
N-[3-(1H-benzimidazol-2-yl)propyl]-5-methyl-2H-triazole-4-carboxamide has a molecular weight of 284.32 g/mol, XLogP of 1.35, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1H-benzimidazol-2-yl)propyl]-5-methyl-2H-triazole-4-carboxamide is sourced from PubChem (CID 122564722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).