(E)-3-(1-benzyltriazol-4-yl)-N-(3-chloro-2-methylphenyl)prop-2-enamide

C19H17ClN4O — CID 26688838

IUPAC(E)-3-(1-benzyltriazol-4-yl)-N-(3-chloro-2-methylphenyl)prop-2-enamide
SMILESCc1c(Cl)cccc1NC(=O)/C=C/c1cn(Cc2ccccc2)nn1
InChIInChI=1S/C19H17ClN4O/c1-14-17(20)8-5-9-18(14)21-19(25)11-10-16-13-24(23-22-16)12-15-6-3-2-4-7-15/h2-11,13H,12H2,1H3,(H,21,25)/b11-10+
InChIKeyKYVNPBCAALPDOC-ZHACJKMWSA-N
MW352.83 g/mol
LogP3.94
Rot. Bonds5

About (E)-3-(1-benzyltriazol-4-yl)-N-(3-chloro-2-methylphenyl)prop-2-enamide

(E)-3-(1-benzyltriazol-4-yl)-N-(3-chloro-2-methylphenyl)prop-2-enamide (PubChem CID 26688838) has the molecular formula C19H17ClN4O and a molecular weight of 352.83 g/mol. Its IUPAC name is (E)-3-(1-benzyltriazol-4-yl)-N-(3-chloro-2-methylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1-benzyltriazol-4-yl)-N-(3-chloro-2-methylphenyl)prop-2-enamide
PubChem CID26688838
Molecular FormulaC19H17ClN4O
Molecular Weight352.83 g/mol
Exact Mass352.11
IUPAC Name(E)-3-(1-benzyltriazol-4-yl)-N-(3-chloro-2-methylphenyl)prop-2-enamide
SMILESCc1c(Cl)cccc1NC(=O)/C=C/c1cn(Cc2ccccc2)nn1
InChIInChI=1S/C19H17ClN4O/c1-14-17(20)8-5-9-18(14)21-19(25)11-10-16-13-24(23-22-16)12-15-6-3-2-4-7-15/h2-11,13H,12H2,1H3,(H,21,25)/b11-10+
InChIKeyKYVNPBCAALPDOC-ZHACJKMWSA-N
XLogP3.94
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.83
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(1-benzyltriazol-4-yl)-N-(2-propan-2-ylphenyl)prop-2-enamide
CID 26689597
(E)-3-(1-benzyltriazol-4-yl)-N-(2,5-dimethylphenyl)prop-2-enamide
CID 26687426
(E)-3-(1-benzyltriazol-4-yl)-N-(4-methylphenyl)prop-2-enamide
CID 9071736
(E)-3-(1-benzyltriazol-4-yl)-N-(4-chloro-2-methoxy-5-methylphenyl)prop-2-enamide
CID 9083786
(E)-3-(1-benzyltriazol-4-yl)-N-(3-chloro-4-methylphenyl)prop-2-enamide
CID 9072731
(E)-3-(1-benzyltriazol-4-yl)-N-(2-ethoxyphenyl)prop-2-enamide
CID 26691052
(E)-3-(1-benzyltriazol-4-yl)-N-(2,6-diethylphenyl)prop-2-enamide
CID 26692197
(E)-3-(1-benzyltriazol-4-yl)-N-(2,3,4-trifluorophenyl)prop-2-enamide
CID 26690687
(E)-3-(1-benzyltriazol-4-yl)-N-pyridin-4-ylprop-2-enamide
CID 37217320
(E)-3-(1-benzyltriazol-4-yl)-N-(3-methylsulfonylphenyl)prop-2-enamide
CID 9072642
(E)-3-(1-benzyltriazol-4-yl)-N-(2-thiophen-2-ylphenyl)prop-2-enamide
CID 24568121
methyl 2-[[(E)-3-(1-benzyltriazol-4-yl)prop-2-enoyl]amino]-4,5-dimethoxybenzoate
CID 26694556

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1-benzyltriazol-4-yl)-N-(3-chloro-2-methylphenyl)prop-2-enamide?
The IUPAC name of (E)-3-(1-benzyltriazol-4-yl)-N-(3-chloro-2-methylphenyl)prop-2-enamide (CID 26688838) is (E)-3-(1-benzyltriazol-4-yl)-N-(3-chloro-2-methylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(1-benzyltriazol-4-yl)-N-(3-chloro-2-methylphenyl)prop-2-enamide?
The canonical SMILES for (E)-3-(1-benzyltriazol-4-yl)-N-(3-chloro-2-methylphenyl)prop-2-enamide is Cc1c(Cl)cccc1NC(=O)/C=C/c1cn(Cc2ccccc2)nn1.
What is the InChIKey of (E)-3-(1-benzyltriazol-4-yl)-N-(3-chloro-2-methylphenyl)prop-2-enamide?
The InChIKey is KYVNPBCAALPDOC-ZHACJKMWSA-N. The full InChI is InChI=1S/C19H17ClN4O/c1-14-17(20)8-5-9-18(14)21-19(25)11-10-16-13-24(23-22-16)12-15-6-3-2-4-7-15/h2-11,13H,12H2,1H3,(H,21,25)/b11-10+.
What are the key properties of (E)-3-(1-benzyltriazol-4-yl)-N-(3-chloro-2-methylphenyl)prop-2-enamide?
(E)-3-(1-benzyltriazol-4-yl)-N-(3-chloro-2-methylphenyl)prop-2-enamide has a molecular weight of 352.83 g/mol, XLogP of 3.94, 5 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-chloro-2-methylphenyl)prop-2-enamide is sourced from PubChem (CID 26688838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).