(E)-3-(1-benzyltriazol-4-yl)-N-[(3-methoxyphenyl)methyl]prop-2-enamide

C20H20N4O2 — CID 9088188

IUPAC(E)-3-(1-benzyltriazol-4-yl)-N-[(3-methoxyphenyl)methyl]prop-2-enamide
SMILESCOc1cccc(CNC(=O)/C=C/c2cn(Cc3ccccc3)nn2)c1
InChIInChI=1S/C20H20N4O2/c1-26-19-9-5-8-17(12-19)13-21-20(25)11-10-18-15-24(23-22-18)14-16-6-3-2-4-7-16/h2-12,15H,13-14H2,1H3,(H,21,25)/b11-10+
InChIKeyQRZFKVJJZJBNIY-ZHACJKMWSA-N
MW348.41 g/mol
LogP2.66
Rot. Bonds7

About (E)-3-(1-benzyltriazol-4-yl)-N-[(3-methoxyphenyl)methyl]prop-2-enamide

(E)-3-(1-benzyltriazol-4-yl)-N-[(3-methoxyphenyl)methyl]prop-2-enamide (PubChem CID 9088188) has the molecular formula C20H20N4O2 and a molecular weight of 348.41 g/mol. Its IUPAC name is (E)-3-(1-benzyltriazol-4-yl)-N-[(3-methoxyphenyl)methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1-benzyltriazol-4-yl)-N-[(3-methoxyphenyl)methyl]prop-2-enamide
PubChem CID9088188
Molecular FormulaC20H20N4O2
Molecular Weight348.41 g/mol
Exact Mass348.16
IUPAC Name(E)-3-(1-benzyltriazol-4-yl)-N-[(3-methoxyphenyl)methyl]prop-2-enamide
SMILESCOc1cccc(CNC(=O)/C=C/c2cn(Cc3ccccc3)nn2)c1
InChIInChI=1S/C20H20N4O2/c1-26-19-9-5-8-17(12-19)13-21-20(25)11-10-18-15-24(23-22-18)14-16-6-3-2-4-7-16/h2-12,15H,13-14H2,1H3,(H,21,25)/b11-10+
InChIKeyQRZFKVJJZJBNIY-ZHACJKMWSA-N
XLogP2.66
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.41
LogP ≤ 52.66
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

(E)-3-(1-benzyltriazol-4-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]prop-2-enamide
CID 8529750
(E)-3-(1-benzyltriazol-4-yl)-N-[(2-methylphenyl)methyl]prop-2-enamide
CID 9092947
(E)-3-(1-benzyltriazol-4-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
CID 9083294
(E)-3-(1-benzyltriazol-4-yl)-N-(1-methoxypropan-2-yl)prop-2-enamide
CID 18168449
(E)-3-(1-benzyltriazol-4-yl)-N-(4-phenoxyphenyl)prop-2-enamide
CID 26688818
(E)-3-(1-benzyltriazol-4-yl)-N-pentan-2-ylprop-2-enamide
CID 17417147
(E)-3-(1-benzyltriazol-4-yl)-N-(2,6-diethylphenyl)prop-2-enamide
CID 26692197
methyl 2-[[(E)-3-(1-benzyltriazol-4-yl)prop-2-enoyl]amino]-4,5-dimethoxybenzoate
CID 26694556
(E)-N-(1,3-benzothiazol-2-ylmethyl)-3-(1-benzyltriazol-4-yl)prop-2-enamide
CID 38284554
N'-[(E)-3-(1-benzyltriazol-4-yl)prop-2-enoyl]-5-chloro-2-methoxybenzohydrazide
CID 9085245
(E)-3-(1-benzyltriazol-4-yl)-N-(4-chloro-2-methoxy-5-methylphenyl)prop-2-enamide
CID 9083786
(E)-3-(2-bromophenyl)-N-[(3-methoxyphenyl)methyl]prop-2-enamide
CID 9495750

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1-benzyltriazol-4-yl)-N-[(3-methoxyphenyl)methyl]prop-2-enamide?
The IUPAC name of (E)-3-(1-benzyltriazol-4-yl)-N-[(3-methoxyphenyl)methyl]prop-2-enamide (CID 9088188) is (E)-3-(1-benzyltriazol-4-yl)-N-[(3-methoxyphenyl)methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(1-benzyltriazol-4-yl)-N-[(3-methoxyphenyl)methyl]prop-2-enamide?
The canonical SMILES for (E)-3-(1-benzyltriazol-4-yl)-N-[(3-methoxyphenyl)methyl]prop-2-enamide is COc1cccc(CNC(=O)/C=C/c2cn(Cc3ccccc3)nn2)c1.
What is the InChIKey of (E)-3-(1-benzyltriazol-4-yl)-N-[(3-methoxyphenyl)methyl]prop-2-enamide?
The InChIKey is QRZFKVJJZJBNIY-ZHACJKMWSA-N. The full InChI is InChI=1S/C20H20N4O2/c1-26-19-9-5-8-17(12-19)13-21-20(25)11-10-18-15-24(23-22-18)14-16-6-3-2-4-7-16/h2-12,15H,13-14H2,1H3,(H,21,25)/b11-10+.
What are the key properties of (E)-3-(1-benzyltriazol-4-yl)-N-[(3-methoxyphenyl)methyl]prop-2-enamide?
(E)-3-(1-benzyltriazol-4-yl)-N-[(3-methoxyphenyl)methyl]prop-2-enamide has a molecular weight of 348.41 g/mol, XLogP of 2.66, 7 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-[(3-methoxyphenyl)methyl]prop-2-enamide is sourced from PubChem (CID 9088188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).