1-methyl-N-phenyl-N-prop-2-enylbenzotriazole-5-carboxamide

C17H16N4O — CID 1088615

IUPAC1-methyl-N-phenyl-N-prop-2-enylbenzotriazole-5-carboxamide
SMILESC=CCN(C(=O)c1ccc2c(c1)nnn2C)c1ccccc1
InChIInChI=1S/C17H16N4O/c1-3-11-21(14-7-5-4-6-8-14)17(22)13-9-10-16-15(12-13)18-19-20(16)2/h3-10,12H,1,11H2,2H3
InChIKeyUKXHEJSATDNCDF-UHFFFAOYSA-N
MW292.34 g/mol
LogP2.80
Rot. Bonds4

About 1-methyl-N-phenyl-N-prop-2-enylbenzotriazole-5-carboxamide

1-methyl-N-phenyl-N-prop-2-enylbenzotriazole-5-carboxamide (PubChem CID 1088615) has the molecular formula C17H16N4O and a molecular weight of 292.34 g/mol. Its IUPAC name is 1-methyl-N-phenyl-N-prop-2-enylbenzotriazole-5-carboxamide.

Molecular Properties

Compound Name1-methyl-N-phenyl-N-prop-2-enylbenzotriazole-5-carboxamide
PubChem CID1088615
Molecular FormulaC17H16N4O
Molecular Weight292.34 g/mol
Exact Mass292.13
IUPAC Name1-methyl-N-phenyl-N-prop-2-enylbenzotriazole-5-carboxamide
SMILESC=CCN(C(=O)c1ccc2c(c1)nnn2C)c1ccccc1
InChIInChI=1S/C17H16N4O/c1-3-11-21(14-7-5-4-6-8-14)17(22)13-9-10-16-15(12-13)18-19-20(16)2/h3-10,12H,1,11H2,2H3
InChIKeyUKXHEJSATDNCDF-UHFFFAOYSA-N
XLogP2.80
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-phenyl-N-prop-2-enylbenzotriazole-5-carboxamide?
The IUPAC name of 1-methyl-N-phenyl-N-prop-2-enylbenzotriazole-5-carboxamide (CID 1088615) is 1-methyl-N-phenyl-N-prop-2-enylbenzotriazole-5-carboxamide.
What is the SMILES notation for 1-methyl-N-phenyl-N-prop-2-enylbenzotriazole-5-carboxamide?
The canonical SMILES for 1-methyl-N-phenyl-N-prop-2-enylbenzotriazole-5-carboxamide is C=CCN(C(=O)c1ccc2c(c1)nnn2C)c1ccccc1.
What is the InChIKey of 1-methyl-N-phenyl-N-prop-2-enylbenzotriazole-5-carboxamide?
The InChIKey is UKXHEJSATDNCDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O/c1-3-11-21(14-7-5-4-6-8-14)17(22)13-9-10-16-15(12-13)18-19-20(16)2/h3-10,12H,1,11H2,2H3.
What are the key properties of 1-methyl-N-phenyl-N-prop-2-enylbenzotriazole-5-carboxamide?
1-methyl-N-phenyl-N-prop-2-enylbenzotriazole-5-carboxamide has a molecular weight of 292.34 g/mol, XLogP of 2.80, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-phenyl-N-prop-2-enylbenzotriazole-5-carboxamide is sourced from PubChem (CID 1088615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).