4-[methyl(prop-2-enoyl)amino]-N-(1-phenyltriazol-4-yl)benzamide

C19H17N5O2 — CID 166413727

IUPAC4-[methyl(prop-2-enoyl)amino]-N-(1-phenyltriazol-4-yl)benzamide
SMILESC=CC(=O)N(C)c1ccc(C(=O)Nc2cn(-c3ccccc3)nn2)cc1
InChIInChI=1S/C19H17N5O2/c1-3-18(25)23(2)15-11-9-14(10-12-15)19(26)20-17-13-24(22-21-17)16-7-5-4-6-8-16/h3-13H,1H2,2H3,(H,20,26)
InChIKeyYDAABNMWFDVOBF-UHFFFAOYSA-N
MW347.38 g/mol
LogP2.67
Rot. Bonds5

About 4-[methyl(prop-2-enoyl)amino]-N-(1-phenyltriazol-4-yl)benzamide

4-[methyl(prop-2-enoyl)amino]-N-(1-phenyltriazol-4-yl)benzamide (PubChem CID 166413727) has the molecular formula C19H17N5O2 and a molecular weight of 347.38 g/mol. Its IUPAC name is 4-[methyl(prop-2-enoyl)amino]-N-(1-phenyltriazol-4-yl)benzamide.

Molecular Properties

Compound Name4-[methyl(prop-2-enoyl)amino]-N-(1-phenyltriazol-4-yl)benzamide
PubChem CID166413727
Molecular FormulaC19H17N5O2
Molecular Weight347.38 g/mol
Exact Mass347.14
IUPAC Name4-[methyl(prop-2-enoyl)amino]-N-(1-phenyltriazol-4-yl)benzamide
SMILESC=CC(=O)N(C)c1ccc(C(=O)Nc2cn(-c3ccccc3)nn2)cc1
InChIInChI=1S/C19H17N5O2/c1-3-18(25)23(2)15-11-9-14(10-12-15)19(26)20-17-13-24(22-21-17)16-7-5-4-6-8-16/h3-13H,1H2,2H3,(H,20,26)
InChIKeyYDAABNMWFDVOBF-UHFFFAOYSA-N
XLogP2.67
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.38
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[methyl(prop-2-enoyl)amino]-N-(1-phenyltriazol-4-yl)benzamide?
The IUPAC name of 4-[methyl(prop-2-enoyl)amino]-N-(1-phenyltriazol-4-yl)benzamide (CID 166413727) is 4-[methyl(prop-2-enoyl)amino]-N-(1-phenyltriazol-4-yl)benzamide.
What is the SMILES notation for 4-[methyl(prop-2-enoyl)amino]-N-(1-phenyltriazol-4-yl)benzamide?
The canonical SMILES for 4-[methyl(prop-2-enoyl)amino]-N-(1-phenyltriazol-4-yl)benzamide is C=CC(=O)N(C)c1ccc(C(=O)Nc2cn(-c3ccccc3)nn2)cc1.
What is the InChIKey of 4-[methyl(prop-2-enoyl)amino]-N-(1-phenyltriazol-4-yl)benzamide?
The InChIKey is YDAABNMWFDVOBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O2/c1-3-18(25)23(2)15-11-9-14(10-12-15)19(26)20-17-13-24(22-21-17)16-7-5-4-6-8-16/h3-13H,1H2,2H3,(H,20,26).
What are the key properties of 4-[methyl(prop-2-enoyl)amino]-N-(1-phenyltriazol-4-yl)benzamide?
4-[methyl(prop-2-enoyl)amino]-N-(1-phenyltriazol-4-yl)benzamide has a molecular weight of 347.38 g/mol, XLogP of 2.67, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl(prop-2-enoyl)amino]-N-(1-phenyltriazol-4-yl)benzamide is sourced from PubChem (CID 166413727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).