(E)-3-(1-benzyltriazol-4-yl)-N-(4-chloro-2-methoxy-5-methylphenyl)prop-2-enamide

C20H19ClN4O2 — CID 9083786

IUPAC(E)-3-(1-benzyltriazol-4-yl)-N-(4-chloro-2-methoxy-5-methylphenyl)prop-2-enamide
SMILESCOc1cc(Cl)c(C)cc1NC(=O)/C=C/c1cn(Cc2ccccc2)nn1
InChIInChI=1S/C20H19ClN4O2/c1-14-10-18(19(27-2)11-17(14)21)22-20(26)9-8-16-13-25(24-23-16)12-15-6-4-3-5-7-15/h3-11,13H,12H2,1-2H3,(H,22,26)/b9-8+
InChIKeyZWHOAHAWFDHMDP-CMDGGOBGSA-N
MW382.85 g/mol
LogP3.95
Rot. Bonds6

About (E)-3-(1-benzyltriazol-4-yl)-N-(4-chloro-2-methoxy-5-methylphenyl)prop-2-enamide

(E)-3-(1-benzyltriazol-4-yl)-N-(4-chloro-2-methoxy-5-methylphenyl)prop-2-enamide (PubChem CID 9083786) has the molecular formula C20H19ClN4O2 and a molecular weight of 382.85 g/mol. Its IUPAC name is (E)-3-(1-benzyltriazol-4-yl)-N-(4-chloro-2-methoxy-5-methylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1-benzyltriazol-4-yl)-N-(4-chloro-2-methoxy-5-methylphenyl)prop-2-enamide
PubChem CID9083786
Molecular FormulaC20H19ClN4O2
Molecular Weight382.85 g/mol
Exact Mass382.12
IUPAC Name(E)-3-(1-benzyltriazol-4-yl)-N-(4-chloro-2-methoxy-5-methylphenyl)prop-2-enamide
SMILESCOc1cc(Cl)c(C)cc1NC(=O)/C=C/c1cn(Cc2ccccc2)nn1
InChIInChI=1S/C20H19ClN4O2/c1-14-10-18(19(27-2)11-17(14)21)22-20(26)9-8-16-13-25(24-23-16)12-15-6-4-3-5-7-15/h3-11,13H,12H2,1-2H3,(H,22,26)/b9-8+
InChIKeyZWHOAHAWFDHMDP-CMDGGOBGSA-N
XLogP3.95
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.85
LogP ≤ 53.95
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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Related Compounds

methyl 2-[[(E)-3-(1-benzyltriazol-4-yl)prop-2-enoyl]amino]-4,5-dimethoxybenzoate
CID 26694556
(E)-3-(1-benzyltriazol-4-yl)-N-(3-chloro-4-methylphenyl)prop-2-enamide
CID 9072731
(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-(2-ethoxyphenyl)prop-2-enamide
CID 26691052
(E)-3-(1-benzyltriazol-4-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]prop-2-enamide
CID 8529750
N'-[(E)-3-(1-benzyltriazol-4-yl)prop-2-enoyl]-5-chloro-2-methoxybenzohydrazide
CID 9085245
(E)-3-(1-benzyltriazol-4-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
CID 9083294
(E)-3-(1-benzyltriazol-4-yl)-N-(2-propan-2-ylphenyl)prop-2-enamide
CID 26689597
N-(4-chloro-2-methoxy-5-methylphenyl)-3-(2-methoxyphenyl)prop-2-enamide
CID 734246
(E)-3-(1-benzyltriazol-4-yl)-N-[(3-methoxyphenyl)methyl]prop-2-enamide
CID 9088188
(E)-3-(1-benzyltriazol-4-yl)-N-(2,3,4-trifluorophenyl)prop-2-enamide
CID 26690687

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1-benzyltriazol-4-yl)-N-(4-chloro-2-methoxy-5-methylphenyl)prop-2-enamide?
The IUPAC name of (E)-3-(1-benzyltriazol-4-yl)-N-(4-chloro-2-methoxy-5-methylphenyl)prop-2-enamide (CID 9083786) is (E)-3-(1-benzyltriazol-4-yl)-N-(4-chloro-2-methoxy-5-methylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(1-benzyltriazol-4-yl)-N-(4-chloro-2-methoxy-5-methylphenyl)prop-2-enamide?
The canonical SMILES for (E)-3-(1-benzyltriazol-4-yl)-N-(4-chloro-2-methoxy-5-methylphenyl)prop-2-enamide is COc1cc(Cl)c(C)cc1NC(=O)/C=C/c1cn(Cc2ccccc2)nn1.
What is the InChIKey of (E)-3-(1-benzyltriazol-4-yl)-N-(4-chloro-2-methoxy-5-methylphenyl)prop-2-enamide?
The InChIKey is ZWHOAHAWFDHMDP-CMDGGOBGSA-N. The full InChI is InChI=1S/C20H19ClN4O2/c1-14-10-18(19(27-2)11-17(14)21)22-20(26)9-8-16-13-25(24-23-16)12-15-6-4-3-5-7-15/h3-11,13H,12H2,1-2H3,(H,22,26)/b9-8+.
What are the key properties of (E)-3-(1-benzyltriazol-4-yl)-N-(4-chloro-2-methoxy-5-methylphenyl)prop-2-enamide?
(E)-3-(1-benzyltriazol-4-yl)-N-(4-chloro-2-methoxy-5-methylphenyl)prop-2-enamide has a molecular weight of 382.85 g/mol, XLogP of 3.95, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1-benzyltriazol-4-yl)-N-(4-chloro-2-methoxy-5-methylphenyl)prop-2-enamide is sourced from PubChem (CID 9083786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).