3-(benzotriazol-1-yl)-N-(4-methylphenyl)propanamide

C16H16N4O — CID 863078

IUPAC3-(benzotriazol-1-yl)-N-(4-methylphenyl)propanamide
SMILESCc1ccc(NC(=O)CCn2nnc3ccccc32)cc1
InChIInChI=1S/C16H16N4O/c1-12-6-8-13(9-7-12)17-16(21)10-11-20-15-5-3-2-4-14(15)18-19-20/h2-9H,10-11H2,1H3,(H,17,21)
InChIKeyKBVLOANCRVKJQV-UHFFFAOYSA-N
MW280.33 g/mol
LogP2.77
Rot. Bonds4

About 3-(benzotriazol-1-yl)-N-(4-methylphenyl)propanamide

3-(benzotriazol-1-yl)-N-(4-methylphenyl)propanamide (PubChem CID 863078) has the molecular formula C16H16N4O and a molecular weight of 280.33 g/mol. Its IUPAC name is 3-(benzotriazol-1-yl)-N-(4-methylphenyl)propanamide.

Molecular Properties

Compound Name3-(benzotriazol-1-yl)-N-(4-methylphenyl)propanamide
PubChem CID863078
Molecular FormulaC16H16N4O
Molecular Weight280.33 g/mol
Exact Mass280.13
IUPAC Name3-(benzotriazol-1-yl)-N-(4-methylphenyl)propanamide
SMILESCc1ccc(NC(=O)CCn2nnc3ccccc32)cc1
InChIInChI=1S/C16H16N4O/c1-12-6-8-13(9-7-12)17-16(21)10-11-20-15-5-3-2-4-14(15)18-19-20/h2-9H,10-11H2,1H3,(H,17,21)
InChIKeyKBVLOANCRVKJQV-UHFFFAOYSA-N
XLogP2.77
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(benzotriazol-1-yl)-N-(4-methylphenyl)propanamide?
The IUPAC name of 3-(benzotriazol-1-yl)-N-(4-methylphenyl)propanamide (CID 863078) is 3-(benzotriazol-1-yl)-N-(4-methylphenyl)propanamide.
What is the SMILES notation for 3-(benzotriazol-1-yl)-N-(4-methylphenyl)propanamide?
The canonical SMILES for 3-(benzotriazol-1-yl)-N-(4-methylphenyl)propanamide is Cc1ccc(NC(=O)CCn2nnc3ccccc32)cc1.
What is the InChIKey of 3-(benzotriazol-1-yl)-N-(4-methylphenyl)propanamide?
The InChIKey is KBVLOANCRVKJQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O/c1-12-6-8-13(9-7-12)17-16(21)10-11-20-15-5-3-2-4-14(15)18-19-20/h2-9H,10-11H2,1H3,(H,17,21).
What are the key properties of 3-(benzotriazol-1-yl)-N-(4-methylphenyl)propanamide?
3-(benzotriazol-1-yl)-N-(4-methylphenyl)propanamide has a molecular weight of 280.33 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzotriazol-1-yl)-N-(4-methylphenyl)propanamide is sourced from PubChem (CID 863078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).