methyl 2-[[(E)-3-(1-benzyltriazol-4-yl)prop-2-enoyl]amino]-4,5-dimethoxybenzoate

C22H22N4O5 — CID 26694556

IUPACmethyl 2-[[(E)-3-(1-benzyltriazol-4-yl)prop-2-enoyl]amino]-4,5-dimethoxybenzoate
SMILESCOC(=O)c1cc(OC)c(OC)cc1NC(=O)/C=C/c1cn(Cc2ccccc2)nn1
InChIInChI=1S/C22H22N4O5/c1-29-19-11-17(22(28)31-3)18(12-20(19)30-2)23-21(27)10-9-16-14-26(25-24-16)13-15-7-5-4-6-8-15/h4-12,14H,13H2,1-3H3,(H,23,27)/b10-9+
InChIKeyTVCRDQPTBYBDDO-MDZDMXLPSA-N
MW422.44 g/mol
LogP2.78
Rot. Bonds8

About methyl 2-[[(E)-3-(1-benzyltriazol-4-yl)prop-2-enoyl]amino]-4,5-dimethoxybenzoate

methyl 2-[[(E)-3-(1-benzyltriazol-4-yl)prop-2-enoyl]amino]-4,5-dimethoxybenzoate (PubChem CID 26694556) has the molecular formula C22H22N4O5 and a molecular weight of 422.44 g/mol. Its IUPAC name is methyl 2-[[(E)-3-(1-benzyltriazol-4-yl)prop-2-enoyl]amino]-4,5-dimethoxybenzoate.

Molecular Properties

Compound Namemethyl 2-[[(E)-3-(1-benzyltriazol-4-yl)prop-2-enoyl]amino]-4,5-dimethoxybenzoate
PubChem CID26694556
Molecular FormulaC22H22N4O5
Molecular Weight422.44 g/mol
Exact Mass422.16
IUPAC Namemethyl 2-[[(E)-3-(1-benzyltriazol-4-yl)prop-2-enoyl]amino]-4,5-dimethoxybenzoate
SMILESCOC(=O)c1cc(OC)c(OC)cc1NC(=O)/C=C/c1cn(Cc2ccccc2)nn1
InChIInChI=1S/C22H22N4O5/c1-29-19-11-17(22(28)31-3)18(12-20(19)30-2)23-21(27)10-9-16-14-26(25-24-16)13-15-7-5-4-6-8-15/h4-12,14H,13H2,1-3H3,(H,23,27)/b10-9+
InChIKeyTVCRDQPTBYBDDO-MDZDMXLPSA-N
XLogP2.78
TPSA104.57 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.44
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-(4-chloro-2-methoxy-5-methylphenyl)prop-2-enamide
CID 9083786
(E)-3-(1-benzyltriazol-4-yl)-N-(2-ethoxyphenyl)prop-2-enamide
CID 26691052
(E)-3-(1-benzyltriazol-4-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
CID 9083294
(E)-3-(1-benzyltriazol-4-yl)-N-(2,5-dimethylphenyl)prop-2-enamide
CID 26687426
(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-trifluorophenyl)prop-2-enamide
CID 26690687
(E)-3-(1-benzyltriazol-4-yl)-N-(2-propan-2-ylphenyl)prop-2-enamide
CID 26689597
(E)-3-(1-benzyltriazol-4-yl)-N-(3-chloro-2-methylphenyl)prop-2-enamide
CID 26688838
(E)-3-(1-benzyltriazol-4-yl)-N-[(3-methoxyphenyl)methyl]prop-2-enamide
CID 9088188
(E)-3-(1-benzyltriazol-4-yl)-N-(2,6-diethylphenyl)prop-2-enamide
CID 26692197
(E)-3-(1-benzyltriazol-4-yl)-N-pyridin-4-ylprop-2-enamide
CID 37217320

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(E)-3-(1-benzyltriazol-4-yl)prop-2-enoyl]amino]-4,5-dimethoxybenzoate?
The IUPAC name of methyl 2-[[(E)-3-(1-benzyltriazol-4-yl)prop-2-enoyl]amino]-4,5-dimethoxybenzoate (CID 26694556) is methyl 2-[[(E)-3-(1-benzyltriazol-4-yl)prop-2-enoyl]amino]-4,5-dimethoxybenzoate.
What is the SMILES notation for methyl 2-[[(E)-3-(1-benzyltriazol-4-yl)prop-2-enoyl]amino]-4,5-dimethoxybenzoate?
The canonical SMILES for methyl 2-[[(E)-3-(1-benzyltriazol-4-yl)prop-2-enoyl]amino]-4,5-dimethoxybenzoate is COC(=O)c1cc(OC)c(OC)cc1NC(=O)/C=C/c1cn(Cc2ccccc2)nn1.
What is the InChIKey of methyl 2-[[(E)-3-(1-benzyltriazol-4-yl)prop-2-enoyl]amino]-4,5-dimethoxybenzoate?
The InChIKey is TVCRDQPTBYBDDO-MDZDMXLPSA-N. The full InChI is InChI=1S/C22H22N4O5/c1-29-19-11-17(22(28)31-3)18(12-20(19)30-2)23-21(27)10-9-16-14-26(25-24-16)13-15-7-5-4-6-8-15/h4-12,14H,13H2,1-3H3,(H,23,27)/b10-9+.
What are the key properties of methyl 2-[[(E)-3-(1-benzyltriazol-4-yl)prop-2-enoyl]amino]-4,5-dimethoxybenzoate?
methyl 2-[[(E)-3-(1-benzyltriazol-4-yl)prop-2-enoyl]amino]-4,5-dimethoxybenzoate has a molecular weight of 422.44 g/mol, XLogP of 2.78, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(E)-3-(1-benzyltriazol-4-yl)prop-2-enoyl]amino]-4,5-dimethoxybenzoate is sourced from PubChem (CID 26694556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).