(E)-3-(1-benzyltriazol-4-yl)-N-(3-ethylpent-1-yn-3-yl)prop-2-enamide

C19H22N4O — CID 17422725

IUPAC(E)-3-(1-benzyltriazol-4-yl)-N-(3-ethylpent-1-yn-3-yl)prop-2-enamide
SMILESC#CC(CC)(CC)NC(=O)/C=C/c1cn(Cc2ccccc2)nn1
InChIInChI=1S/C19H22N4O/c1-4-19(5-2,6-3)20-18(24)13-12-17-15-23(22-21-17)14-16-10-8-7-9-11-16/h1,7-13,15H,5-6,14H2,2-3H3,(H,20,24)/b13-12+
InChIKeyPPKPTQJODMALMO-OUKQBFOZSA-N
MW322.41 g/mol
LogP2.65
Rot. Bonds7

About (E)-3-(1-benzyltriazol-4-yl)-N-(3-ethylpent-1-yn-3-yl)prop-2-enamide

(E)-3-(1-benzyltriazol-4-yl)-N-(3-ethylpent-1-yn-3-yl)prop-2-enamide (PubChem CID 17422725) has the molecular formula C19H22N4O and a molecular weight of 322.41 g/mol. Its IUPAC name is (E)-3-(1-benzyltriazol-4-yl)-N-(3-ethylpent-1-yn-3-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1-benzyltriazol-4-yl)-N-(3-ethylpent-1-yn-3-yl)prop-2-enamide
PubChem CID17422725
Molecular FormulaC19H22N4O
Molecular Weight322.41 g/mol
Exact Mass322.18
IUPAC Name(E)-3-(1-benzyltriazol-4-yl)-N-(3-ethylpent-1-yn-3-yl)prop-2-enamide
SMILESC#CC(CC)(CC)NC(=O)/C=C/c1cn(Cc2ccccc2)nn1
InChIInChI=1S/C19H22N4O/c1-4-19(5-2,6-3)20-18(24)13-12-17-15-23(22-21-17)14-16-10-8-7-9-11-16/h1,7-13,15H,5-6,14H2,2-3H3,(H,20,24)/b13-12+
InChIKeyPPKPTQJODMALMO-OUKQBFOZSA-N
XLogP2.65
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[[(E)-3-(1-benzyltriazol-4-yl)prop-2-enoyl]amino]-3-tert-butylthiourea
CID 9088915
(E)-3-(1-benzyltriazol-4-yl)-N-(2,6-diethylphenyl)prop-2-enamide
CID 26692197
(E)-3-(1-benzyltriazol-4-yl)-N-pentan-2-ylprop-2-enamide
CID 17417147
(E)-3-(1-benzyltriazol-4-yl)-N-(4-methylphenyl)prop-2-enamide
CID 9071736
(E)-3-(1-benzyltriazol-4-yl)-N-(2,5-dimethylphenyl)prop-2-enamide
CID 26687426
(E)-3-(1-benzyltriazol-4-yl)-N-(3-chloro-2-methylphenyl)prop-2-enamide
CID 26688838
(E)-3-(1-benzyltriazol-4-yl)-N-pyridin-4-ylprop-2-enamide
CID 37217320
(E)-3-(1-benzyltriazol-4-yl)-N-[(2-methylphenyl)methyl]prop-2-enamide
CID 9092947
3-(1-benzyltriazol-4-yl)-1-phenylprop-2-en-1-one
CID 171149279
(E)-3-(1-benzyltriazol-4-yl)-1-phenylprop-2-en-1-one
CID 154884212
(E)-3-(1-benzyltriazol-4-yl)-N-(2-ethoxyphenyl)prop-2-enamide
CID 26691052
(E)-3-(1-benzyltriazol-4-yl)-N-[(3-methoxyphenyl)methyl]prop-2-enamide
CID 9088188

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1-benzyltriazol-4-yl)-N-(3-ethylpent-1-yn-3-yl)prop-2-enamide?
The IUPAC name of (E)-3-(1-benzyltriazol-4-yl)-N-(3-ethylpent-1-yn-3-yl)prop-2-enamide (CID 17422725) is (E)-3-(1-benzyltriazol-4-yl)-N-(3-ethylpent-1-yn-3-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-(1-benzyltriazol-4-yl)-N-(3-ethylpent-1-yn-3-yl)prop-2-enamide?
The canonical SMILES for (E)-3-(1-benzyltriazol-4-yl)-N-(3-ethylpent-1-yn-3-yl)prop-2-enamide is C#CC(CC)(CC)NC(=O)/C=C/c1cn(Cc2ccccc2)nn1.
What is the InChIKey of (E)-3-(1-benzyltriazol-4-yl)-N-(3-ethylpent-1-yn-3-yl)prop-2-enamide?
The InChIKey is PPKPTQJODMALMO-OUKQBFOZSA-N. The full InChI is InChI=1S/C19H22N4O/c1-4-19(5-2,6-3)20-18(24)13-12-17-15-23(22-21-17)14-16-10-8-7-9-11-16/h1,7-13,15H,5-6,14H2,2-3H3,(H,20,24)/b13-12+.
What are the key properties of (E)-3-(1-benzyltriazol-4-yl)-N-(3-ethylpent-1-yn-3-yl)prop-2-enamide?
(E)-3-(1-benzyltriazol-4-yl)-N-(3-ethylpent-1-yn-3-yl)prop-2-enamide has a molecular weight of 322.41 g/mol, XLogP of 2.65, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1-benzyltriazol-4-yl)-N-(3-ethylpent-1-yn-3-yl)prop-2-enamide is sourced from PubChem (CID 17422725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).