2-(benzimidazol-1-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide

C12H12N6O — CID 54885288

IUPAC2-(benzimidazol-1-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide
SMILESO=C(Cn1cnc2ccccc21)NCc1ncn[nH]1
InChIInChI=1S/C12H12N6O/c19-12(13-5-11-14-7-16-17-11)6-18-8-15-9-3-1-2-4-10(9)18/h1-4,7-8H,5-6H2,(H,13,19)(H,14,16,17)
InChIKeyVPYIAOHXSUPRJF-UHFFFAOYSA-N
MW256.27 g/mol
LogP0.47
Rot. Bonds4

About 2-(benzimidazol-1-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide

2-(benzimidazol-1-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide (PubChem CID 54885288) has the molecular formula C12H12N6O and a molecular weight of 256.27 g/mol. Its IUPAC name is 2-(benzimidazol-1-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide.

Molecular Properties

Compound Name2-(benzimidazol-1-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide
PubChem CID54885288
Molecular FormulaC12H12N6O
Molecular Weight256.27 g/mol
Exact Mass256.11
IUPAC Name2-(benzimidazol-1-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide
SMILESO=C(Cn1cnc2ccccc21)NCc1ncn[nH]1
InChIInChI=1S/C12H12N6O/c19-12(13-5-11-14-7-16-17-11)6-18-8-15-9-3-1-2-4-10(9)18/h1-4,7-8H,5-6H2,(H,13,19)(H,14,16,17)
InChIKeyVPYIAOHXSUPRJF-UHFFFAOYSA-N
XLogP0.47
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.27
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(benzimidazol-1-yl)-N-propylacetamide
CID 17028466
2-(2-methylindol-1-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide
CID 60981974
(1S,3S,4S)-3-[3-(benzimidazol-1-yl)propanoylamino]-4-hydroxy-N-(1H-1,2,4-triazol-5-ylmethyl)cyclopentane-1-carboxamide;formic acid
CID 163341067
2-(benzimidazol-1-yl)-N-[(4,6-dimethoxy-1,3,5-triazin-2-yl)methyl]acetamide
CID 121137385
2-(5-amino-2-oxo-1-pyridinyl)-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide
CID 55118532
2-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide
CID 60983316
(2S)-4-[[2-(benzimidazol-1-yl)acetyl]amino]-2-hydroxybutanoic acid
CID 107833952
2-(benzimidazol-1-yl)-N-[(2S)-2-phenylpropyl]acetamide
CID 51646878
2-(benzimidazol-1-yl)-N-[(3-hydroxycyclopentyl)methyl]acetamide
CID 103279825
2-(benzimidazol-1-yl)-N-(1,3-dihydroxypropan-2-yl)acetamide
CID 65315452
4-[[2-(benzimidazol-1-yl)acetyl]amino]-3-methylbutanoic acid
CID 81064314
4-[[2-(benzimidazol-1-yl)acetyl]amino]-2-methylbutanoic acid
CID 80538626

Frequently Asked Questions

What is the IUPAC name of 2-(benzimidazol-1-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide?
The IUPAC name of 2-(benzimidazol-1-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide (CID 54885288) is 2-(benzimidazol-1-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide.
What is the SMILES notation for 2-(benzimidazol-1-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide?
The canonical SMILES for 2-(benzimidazol-1-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide is O=C(Cn1cnc2ccccc21)NCc1ncn[nH]1.
What is the InChIKey of 2-(benzimidazol-1-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide?
The InChIKey is VPYIAOHXSUPRJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N6O/c19-12(13-5-11-14-7-16-17-11)6-18-8-15-9-3-1-2-4-10(9)18/h1-4,7-8H,5-6H2,(H,13,19)(H,14,16,17).
What are the key properties of 2-(benzimidazol-1-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide?
2-(benzimidazol-1-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide has a molecular weight of 256.27 g/mol, XLogP of 0.47, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzimidazol-1-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide is sourced from PubChem (CID 54885288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).