5-(5-butan-2-yl-2-oxo-3H-benzimidazol-1-yl)-2H-triazole-4-carboxamide

C14H16N6O2 — CID 10913616

IUPAC5-(5-butan-2-yl-2-oxo-3H-benzimidazol-1-yl)-2H-triazole-4-carboxamide
SMILESCCC(C)c1ccc2c(c1)[nH]c(=O)n2-c1n[nH]nc1C(N)=O
InChIInChI=1S/C14H16N6O2/c1-3-7(2)8-4-5-10-9(6-8)16-14(22)20(10)13-11(12(15)21)17-19-18-13/h4-7H,3H2,1-2H3,(H2,15,21)(H,16,22)(H,17,18,19)
InChIKeyXKHLEHUQZIMFRB-UHFFFAOYSA-N
MW300.32 g/mol
LogP1.05
Rot. Bonds4

About 5-(5-butan-2-yl-2-oxo-3H-benzimidazol-1-yl)-2H-triazole-4-carboxamide

5-(5-butan-2-yl-2-oxo-3H-benzimidazol-1-yl)-2H-triazole-4-carboxamide (PubChem CID 10913616) has the molecular formula C14H16N6O2 and a molecular weight of 300.32 g/mol. Its IUPAC name is 5-(5-butan-2-yl-2-oxo-3H-benzimidazol-1-yl)-2H-triazole-4-carboxamide.

Molecular Properties

Compound Name5-(5-butan-2-yl-2-oxo-3H-benzimidazol-1-yl)-2H-triazole-4-carboxamide
PubChem CID10913616
Molecular FormulaC14H16N6O2
Molecular Weight300.32 g/mol
Exact Mass300.13
IUPAC Name5-(5-butan-2-yl-2-oxo-3H-benzimidazol-1-yl)-2H-triazole-4-carboxamide
SMILESCCC(C)c1ccc2c(c1)[nH]c(=O)n2-c1n[nH]nc1C(N)=O
InChIInChI=1S/C14H16N6O2/c1-3-7(2)8-4-5-10-9(6-8)16-14(22)20(10)13-11(12(15)21)17-19-18-13/h4-7H,3H2,1-2H3,(H2,15,21)(H,16,22)(H,17,18,19)
InChIKeyXKHLEHUQZIMFRB-UHFFFAOYSA-N
XLogP1.05
TPSA122.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.32
LogP ≤ 51.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(5-butan-2-yl-2-oxo-3H-benzimidazol-1-yl)-2H-triazole-4-carboxamide?
The IUPAC name of 5-(5-butan-2-yl-2-oxo-3H-benzimidazol-1-yl)-2H-triazole-4-carboxamide (CID 10913616) is 5-(5-butan-2-yl-2-oxo-3H-benzimidazol-1-yl)-2H-triazole-4-carboxamide.
What is the SMILES notation for 5-(5-butan-2-yl-2-oxo-3H-benzimidazol-1-yl)-2H-triazole-4-carboxamide?
The canonical SMILES for 5-(5-butan-2-yl-2-oxo-3H-benzimidazol-1-yl)-2H-triazole-4-carboxamide is CCC(C)c1ccc2c(c1)[nH]c(=O)n2-c1n[nH]nc1C(N)=O.
What is the InChIKey of 5-(5-butan-2-yl-2-oxo-3H-benzimidazol-1-yl)-2H-triazole-4-carboxamide?
The InChIKey is XKHLEHUQZIMFRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N6O2/c1-3-7(2)8-4-5-10-9(6-8)16-14(22)20(10)13-11(12(15)21)17-19-18-13/h4-7H,3H2,1-2H3,(H2,15,21)(H,16,22)(H,17,18,19).
What are the key properties of 5-(5-butan-2-yl-2-oxo-3H-benzimidazol-1-yl)-2H-triazole-4-carboxamide?
5-(5-butan-2-yl-2-oxo-3H-benzimidazol-1-yl)-2H-triazole-4-carboxamide has a molecular weight of 300.32 g/mol, XLogP of 1.05, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-butan-2-yl-2-oxo-3H-benzimidazol-1-yl)-2H-triazole-4-carboxamide is sourced from PubChem (CID 10913616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).