4-[methyl(prop-2-enoyl)amino]-N-[4-methyl-2-(1H-1,2,4-triazol-5-yl)phenyl]benzamide

C20H19N5O2 — CID 167966657

IUPAC4-[methyl(prop-2-enoyl)amino]-N-[4-methyl-2-(1H-1,2,4-triazol-5-yl)phenyl]benzamide
SMILESC=CC(=O)N(C)c1ccc(C(=O)Nc2ccc(C)cc2-c2ncn[nH]2)cc1
InChIInChI=1S/C20H19N5O2/c1-4-18(26)25(3)15-8-6-14(7-9-15)20(27)23-17-10-5-13(2)11-16(17)19-21-12-22-24-19/h4-12H,1H2,2-3H3,(H,23,27)(H,21,22,24)
InChIKeyYDGZXVFCVYBLFL-UHFFFAOYSA-N
MW361.41 g/mol
LogP3.18
Rot. Bonds5

About 4-[methyl(prop-2-enoyl)amino]-N-[4-methyl-2-(1H-1,2,4-triazol-5-yl)phenyl]benzamide

4-[methyl(prop-2-enoyl)amino]-N-[4-methyl-2-(1H-1,2,4-triazol-5-yl)phenyl]benzamide (PubChem CID 167966657) has the molecular formula C20H19N5O2 and a molecular weight of 361.41 g/mol. Its IUPAC name is 4-[methyl(prop-2-enoyl)amino]-N-[4-methyl-2-(1H-1,2,4-triazol-5-yl)phenyl]benzamide.

Molecular Properties

Compound Name4-[methyl(prop-2-enoyl)amino]-N-[4-methyl-2-(1H-1,2,4-triazol-5-yl)phenyl]benzamide
PubChem CID167966657
Molecular FormulaC20H19N5O2
Molecular Weight361.41 g/mol
Exact Mass361.15
IUPAC Name4-[methyl(prop-2-enoyl)amino]-N-[4-methyl-2-(1H-1,2,4-triazol-5-yl)phenyl]benzamide
SMILESC=CC(=O)N(C)c1ccc(C(=O)Nc2ccc(C)cc2-c2ncn[nH]2)cc1
InChIInChI=1S/C20H19N5O2/c1-4-18(26)25(3)15-8-6-14(7-9-15)20(27)23-17-10-5-13(2)11-16(17)19-21-12-22-24-19/h4-12H,1H2,2-3H3,(H,23,27)(H,21,22,24)
InChIKeyYDGZXVFCVYBLFL-UHFFFAOYSA-N
XLogP3.18
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.41
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-methyl-2-(1H-1,2,4-triazol-5-yl)phenyl]-1-prop-2-enoylpyrrolidine-2-carboxamide
CID 166421110
4-(dimethylamino)-N-(1H-1,2,4-triazol-5-yl)benzamide
CID 30866056
N-(1,3-benzothiazol-5-yl)-4-[methyl(prop-2-enoyl)amino]benzamide
CID 166413965
4-[methyl(prop-2-enoyl)amino]-N-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)benzamide
CID 166413864
4-[methyl(prop-2-enoyl)amino]-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]benzamide
CID 166413633
N-(3-chloro-2-methoxyphenyl)-4-[methyl(prop-2-enoyl)amino]benzamide
CID 166413859
4-[methyl(prop-2-enoyl)amino]-N-(1-phenyltriazol-4-yl)benzamide
CID 166413727
N-[(3,4-dimethyl-6-oxo-1H-pyridazin-5-yl)methyl]-4-[methyl(prop-2-enoyl)amino]benzamide
CID 166414086
3-chloro-5-[[4-[methyl(prop-2-enoyl)amino]benzoyl]amino]benzamide
CID 166414265
4-[methyl(prop-2-enoyl)amino]-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)benzamide
CID 166413850
N-(3-methyl-2-oxo-1,4-dihydroquinazolin-6-yl)-4-[methyl(prop-2-enoyl)amino]benzamide
CID 166413998
N-[2-(4-fluorophenyl)pyrazol-3-yl]-4-[methyl(prop-2-enoyl)amino]benzamide
CID 167815880

Frequently Asked Questions

What is the IUPAC name of 4-[methyl(prop-2-enoyl)amino]-N-[4-methyl-2-(1H-1,2,4-triazol-5-yl)phenyl]benzamide?
The IUPAC name of 4-[methyl(prop-2-enoyl)amino]-N-[4-methyl-2-(1H-1,2,4-triazol-5-yl)phenyl]benzamide (CID 167966657) is 4-[methyl(prop-2-enoyl)amino]-N-[4-methyl-2-(1H-1,2,4-triazol-5-yl)phenyl]benzamide.
What is the SMILES notation for 4-[methyl(prop-2-enoyl)amino]-N-[4-methyl-2-(1H-1,2,4-triazol-5-yl)phenyl]benzamide?
The canonical SMILES for 4-[methyl(prop-2-enoyl)amino]-N-[4-methyl-2-(1H-1,2,4-triazol-5-yl)phenyl]benzamide is C=CC(=O)N(C)c1ccc(C(=O)Nc2ccc(C)cc2-c2ncn[nH]2)cc1.
What is the InChIKey of 4-[methyl(prop-2-enoyl)amino]-N-[4-methyl-2-(1H-1,2,4-triazol-5-yl)phenyl]benzamide?
The InChIKey is YDGZXVFCVYBLFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O2/c1-4-18(26)25(3)15-8-6-14(7-9-15)20(27)23-17-10-5-13(2)11-16(17)19-21-12-22-24-19/h4-12H,1H2,2-3H3,(H,23,27)(H,21,22,24).
What are the key properties of 4-[methyl(prop-2-enoyl)amino]-N-[4-methyl-2-(1H-1,2,4-triazol-5-yl)phenyl]benzamide?
4-[methyl(prop-2-enoyl)amino]-N-[4-methyl-2-(1H-1,2,4-triazol-5-yl)phenyl]benzamide has a molecular weight of 361.41 g/mol, XLogP of 3.18, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl(prop-2-enoyl)amino]-N-[4-methyl-2-(1H-1,2,4-triazol-5-yl)phenyl]benzamide is sourced from PubChem (CID 167966657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).