N-(1H-benzimidazol-2-yl)-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanamide

C18H16N6O2 — CID 4906819

IUPACN-(1H-benzimidazol-2-yl)-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanamide
SMILESO=C(CCCn1nnc2ccccc2c1=O)Nc1nc2ccccc2[nH]1
InChIInChI=1S/C18H16N6O2/c25-16(21-18-19-14-8-3-4-9-15(14)20-18)10-5-11-24-17(26)12-6-1-2-7-13(12)22-23-24/h1-4,6-9H,5,10-11H2,(H2,19,20,21,25)
InChIKeyYMXYQNUQJUFIGZ-UHFFFAOYSA-N
MW348.37 g/mol
LogP2.09
Rot. Bonds5

About N-(1H-benzimidazol-2-yl)-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanamide

N-(1H-benzimidazol-2-yl)-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanamide (PubChem CID 4906819) has the molecular formula C18H16N6O2 and a molecular weight of 348.37 g/mol. Its IUPAC name is N-(1H-benzimidazol-2-yl)-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanamide.

Molecular Properties

Compound NameN-(1H-benzimidazol-2-yl)-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanamide
PubChem CID4906819
Molecular FormulaC18H16N6O2
Molecular Weight348.37 g/mol
Exact Mass348.13
IUPAC NameN-(1H-benzimidazol-2-yl)-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanamide
SMILESO=C(CCCn1nnc2ccccc2c1=O)Nc1nc2ccccc2[nH]1
InChIInChI=1S/C18H16N6O2/c25-16(21-18-19-14-8-3-4-9-15(14)20-18)10-5-11-24-17(26)12-6-1-2-7-13(12)22-23-24/h1-4,6-9H,5,10-11H2,(H2,19,20,21,25)
InChIKeyYMXYQNUQJUFIGZ-UHFFFAOYSA-N
XLogP2.09
TPSA105.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.37
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

6-(4-oxo-1,2,3-benzotriazin-3-yl)-N-(1H-1,2,4-triazol-5-yl)hexanamide
CID 71709335
4-(4-oxo-1,2,3-benzotriazin-3-yl)-N-pyridin-2-ylbutanamide
CID 4906393
2-[6-(4-oxo-1,2,3-benzotriazin-3-yl)hexanoylamino]benzamide
CID 4905480
N-[4-(dimethylamino)phenyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanamide
CID 4909113
N-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanamide
CID 71707880
4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoate
CID 7061910
methyl 2-[4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoylamino]benzoate
CID 4974103
N-(3-methyl-2-pyridinyl)-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanamide
CID 51049182
N-(1H-benzimidazol-2-yl)undecanamide
CID 5093764
N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
CID 71827903
(2S)-2-[4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoylamino]propanoic acid
CID 6356856
4-(4-oxo-1,2,3-benzotriazin-3-yl)-N-(2-pyrrol-1-ylethyl)butanamide
CID 56761021

Frequently Asked Questions

What is the IUPAC name of N-(1H-benzimidazol-2-yl)-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanamide?
The IUPAC name of N-(1H-benzimidazol-2-yl)-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanamide (CID 4906819) is N-(1H-benzimidazol-2-yl)-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanamide.
What is the SMILES notation for N-(1H-benzimidazol-2-yl)-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanamide?
The canonical SMILES for N-(1H-benzimidazol-2-yl)-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanamide is O=C(CCCn1nnc2ccccc2c1=O)Nc1nc2ccccc2[nH]1.
What is the InChIKey of N-(1H-benzimidazol-2-yl)-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanamide?
The InChIKey is YMXYQNUQJUFIGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N6O2/c25-16(21-18-19-14-8-3-4-9-15(14)20-18)10-5-11-24-17(26)12-6-1-2-7-13(12)22-23-24/h1-4,6-9H,5,10-11H2,(H2,19,20,21,25).
What are the key properties of N-(1H-benzimidazol-2-yl)-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanamide?
N-(1H-benzimidazol-2-yl)-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanamide has a molecular weight of 348.37 g/mol, XLogP of 2.09, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-benzimidazol-2-yl)-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanamide is sourced from PubChem (CID 4906819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).