(E)-3-(1-benzyltriazol-4-yl)-N-(5-chloro-2-morpholin-4-ylphenyl)prop-2-enamide

C22H22ClN5O2 — CID 26703610

IUPAC(E)-3-(1-benzyltriazol-4-yl)-N-(5-chloro-2-morpholin-4-ylphenyl)prop-2-enamide
SMILESO=C(/C=C/c1cn(Cc2ccccc2)nn1)Nc1cc(Cl)ccc1N1CCOCC1
InChIInChI=1S/C22H22ClN5O2/c23-18-6-8-21(27-10-12-30-13-11-27)20(14-18)24-22(29)9-7-19-16-28(26-25-19)15-17-4-2-1-3-5-17/h1-9,14,16H,10-13,15H2,(H,24,29)/b9-7+
InChIKeySEJYRRCUZLXOIH-VQHVLOKHSA-N
MW423.90 g/mol
LogP3.47
Rot. Bonds6

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

(E)-3-(1-benzyltriazol-4-yl)-N-(5-chloro-2-morpholin-4-ylphenyl)prop-2-enamide (PubChem CID 26703610) has the molecular formula C22H22ClN5O2 and a molecular weight of 423.90 g/mol. Its IUPAC name is (E)-3-(1-benzyltriazol-4-yl)-N-(5-chloro-2-morpholin-4-ylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1-benzyltriazol-4-yl)-N-(5-chloro-2-morpholin-4-ylphenyl)prop-2-enamide
PubChem CID26703610
Molecular FormulaC22H22ClN5O2
Molecular Weight423.90 g/mol
Exact Mass423.15
IUPAC Name(E)-3-(1-benzyltriazol-4-yl)-N-(5-chloro-2-morpholin-4-ylphenyl)prop-2-enamide
SMILESO=C(/C=C/c1cn(Cc2ccccc2)nn1)Nc1cc(Cl)ccc1N1CCOCC1
InChIInChI=1S/C22H22ClN5O2/c23-18-6-8-21(27-10-12-30-13-11-27)20(14-18)24-22(29)9-7-19-16-28(26-25-19)15-17-4-2-1-3-5-17/h1-9,14,16H,10-13,15H2,(H,24,29)/b9-7+
InChIKeySEJYRRCUZLXOIH-VQHVLOKHSA-N
XLogP3.47
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.90
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(5-chloro-2-morpholin-4-ylphenyl)-3-(4-chlorophenyl)prop-2-enamide
CID 4027785
(E)-3-(1-benzyltriazol-4-yl)-N-(2,3,4-trifluorophenyl)prop-2-enamide
CID 26690687
(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-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]prop-2-enamide
CID 24525550
1-benzyl-3-(5-chloro-2-morpholin-4-ylphenyl)urea
CID 51242905
(E)-3-(1-benzyltriazol-4-yl)-N-(3-chloro-4-methylphenyl)prop-2-enamide
CID 9072731
(E)-3-(1-benzyltriazol-4-yl)-N-(2-propan-2-ylphenyl)prop-2-enamide
CID 26689597
(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
1-[[(E)-3-(1-benzyltriazol-4-yl)prop-2-enoyl]amino]-3-(3-chlorophenyl)thiourea
CID 9088040
(E)-3-(1-benzyltriazol-4-yl)-N-(4-chloro-2-methoxy-5-methylphenyl)prop-2-enamide
CID 9083786

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1-benzyltriazol-4-yl)-N-(5-chloro-2-morpholin-4-ylphenyl)prop-2-enamide?
The IUPAC name of (E)-3-(1-benzyltriazol-4-yl)-N-(5-chloro-2-morpholin-4-ylphenyl)prop-2-enamide (CID 26703610) is (E)-3-(1-benzyltriazol-4-yl)-N-(5-chloro-2-morpholin-4-ylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(1-benzyltriazol-4-yl)-N-(5-chloro-2-morpholin-4-ylphenyl)prop-2-enamide?
The canonical SMILES for (E)-3-(1-benzyltriazol-4-yl)-N-(5-chloro-2-morpholin-4-ylphenyl)prop-2-enamide is O=C(/C=C/c1cn(Cc2ccccc2)nn1)Nc1cc(Cl)ccc1N1CCOCC1.
What is the InChIKey of (E)-3-(1-benzyltriazol-4-yl)-N-(5-chloro-2-morpholin-4-ylphenyl)prop-2-enamide?
The InChIKey is SEJYRRCUZLXOIH-VQHVLOKHSA-N. The full InChI is InChI=1S/C22H22ClN5O2/c23-18-6-8-21(27-10-12-30-13-11-27)20(14-18)24-22(29)9-7-19-16-28(26-25-19)15-17-4-2-1-3-5-17/h1-9,14,16H,10-13,15H2,(H,24,29)/b9-7+.
What are the key properties of (E)-3-(1-benzyltriazol-4-yl)-N-(5-chloro-2-morpholin-4-ylphenyl)prop-2-enamide?
(E)-3-(1-benzyltriazol-4-yl)-N-(5-chloro-2-morpholin-4-ylphenyl)prop-2-enamide has a molecular weight of 423.90 g/mol, XLogP of 3.47, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1-benzyltriazol-4-yl)-N-(5-chloro-2-morpholin-4-ylphenyl)prop-2-enamide is sourced from PubChem (CID 26703610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).