(E)-N-[2-oxo-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)amino]ethyl]-3-phenylprop-2-enamide

C16H19N5O2 — CID 51107564

IUPAC(E)-N-[2-oxo-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)amino]ethyl]-3-phenylprop-2-enamide
SMILESCC(C)c1nc(NC(=O)CNC(=O)/C=C/c2ccccc2)n[nH]1
InChIInChI=1S/C16H19N5O2/c1-11(2)15-19-16(21-20-15)18-14(23)10-17-13(22)9-8-12-6-4-3-5-7-12/h3-9,11H,10H2,1-2H3,(H,17,22)(H2,18,19,20,21,23)/b9-8+
InChIKeyBJFJVIAIJBQKKN-CMDGGOBGSA-N
MW313.36 g/mol
LogP1.70
Rot. Bonds6

About (E)-N-[2-oxo-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)amino]ethyl]-3-phenylprop-2-enamide

(E)-N-[2-oxo-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)amino]ethyl]-3-phenylprop-2-enamide (PubChem CID 51107564) has the molecular formula C16H19N5O2 and a molecular weight of 313.36 g/mol. Its IUPAC name is (E)-N-[2-oxo-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)amino]ethyl]-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-oxo-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)amino]ethyl]-3-phenylprop-2-enamide
PubChem CID51107564
Molecular FormulaC16H19N5O2
Molecular Weight313.36 g/mol
Exact Mass313.15
IUPAC Name(E)-N-[2-oxo-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)amino]ethyl]-3-phenylprop-2-enamide
SMILESCC(C)c1nc(NC(=O)CNC(=O)/C=C/c2ccccc2)n[nH]1
InChIInChI=1S/C16H19N5O2/c1-11(2)15-19-16(21-20-15)18-14(23)10-17-13(22)9-8-12-6-4-3-5-7-12/h3-9,11H,10H2,1-2H3,(H,17,22)(H2,18,19,20,21,23)/b9-8+
InChIKeyBJFJVIAIJBQKKN-CMDGGOBGSA-N
XLogP1.70
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 51.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-N-[2-oxo-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)amino]ethyl]-3-phenylprop-2-enamide with MolForge

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Related Compounds

(E)-N-[2-[[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]amino]-2-oxoethyl]-3-phenylprop-2-enamide
CID 55850056
(E)-3-(4-ethoxyphenyl)-N-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)prop-2-enamide
CID 51135075
(E)-N-[2-(4-methylanilino)-2-oxoethyl]-3-phenylprop-2-enamide
CID 9411615
(Z)-N-[2-[(4,6-dimethyl-2H-pyrazolo[3,4-c]pyrazol-3-yl)amino]-2-oxoethyl]-3-phenylprop-2-enamide
CID 136911606
(E)-N-[2-(3-methylanilino)-2-oxoethyl]-3-phenylprop-2-enamide
CID 9341605
(2R)-2-methoxy-2-phenyl-N-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)acetamide
CID 95330075
(E)-N-[2-[2-(3-ethyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethylamino]-2-oxoethyl]-3-phenylprop-2-enamide
CID 75533951
(E)-N-[2-oxo-2-[2-[(4-propan-2-ylphenyl)carbamothioyl]hydrazinyl]ethyl]-3-phenylprop-2-enamide
CID 9157643
(E)-N-[2-[[(1R)-1-(2-bromophenyl)ethyl]amino]-2-oxoethyl]-3-phenylprop-2-enamide
CID 9220038
methyl 2-(3-phenylprop-2-enoylamino)acetate
CID 582979
(E)-3-phenyl-N-(5-propan-2-yl-1H-pyrazol-3-yl)prop-2-enamide
CID 104619831
2-(3-phenylprop-2-enoylamino)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]propanamide
CID 76861191

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-oxo-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)amino]ethyl]-3-phenylprop-2-enamide?
The IUPAC name of (E)-N-[2-oxo-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)amino]ethyl]-3-phenylprop-2-enamide (CID 51107564) is (E)-N-[2-oxo-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)amino]ethyl]-3-phenylprop-2-enamide.
What is the SMILES notation for (E)-N-[2-oxo-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)amino]ethyl]-3-phenylprop-2-enamide?
The canonical SMILES for (E)-N-[2-oxo-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)amino]ethyl]-3-phenylprop-2-enamide is CC(C)c1nc(NC(=O)CNC(=O)/C=C/c2ccccc2)n[nH]1.
What is the InChIKey of (E)-N-[2-oxo-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)amino]ethyl]-3-phenylprop-2-enamide?
The InChIKey is BJFJVIAIJBQKKN-CMDGGOBGSA-N. The full InChI is InChI=1S/C16H19N5O2/c1-11(2)15-19-16(21-20-15)18-14(23)10-17-13(22)9-8-12-6-4-3-5-7-12/h3-9,11H,10H2,1-2H3,(H,17,22)(H2,18,19,20,21,23)/b9-8+.
What are the key properties of (E)-N-[2-oxo-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)amino]ethyl]-3-phenylprop-2-enamide?
(E)-N-[2-oxo-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)amino]ethyl]-3-phenylprop-2-enamide has a molecular weight of 313.36 g/mol, XLogP of 1.70, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-oxo-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)amino]ethyl]-3-phenylprop-2-enamide is sourced from PubChem (CID 51107564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).