ethyl 3-(2-chlorophenyl)-2-(4-methylphenyl)-4-prop-2-enyl-3H-1,2,4-triazole-5-carboxylate

C21H22ClN3O2 — CID 15396792

IUPACethyl 3-(2-chlorophenyl)-2-(4-methylphenyl)-4-prop-2-enyl-3H-1,2,4-triazole-5-carboxylate
SMILESC=CCN1C(C(=O)OCC)=NN(c2ccc(C)cc2)C1c1ccccc1Cl
InChIInChI=1S/C21H22ClN3O2/c1-4-14-24-19(21(26)27-5-2)23-25(16-12-10-15(3)11-13-16)20(24)17-8-6-7-9-18(17)22/h4,6-13,20H,1,5,14H2,2-3H3
InChIKeyHEASOCOCELLVLR-UHFFFAOYSA-N
MW383.88 g/mol
LogP4.53
Rot. Bonds6

About ethyl 3-(2-chlorophenyl)-2-(4-methylphenyl)-4-prop-2-enyl-3H-1,2,4-triazole-5-carboxylate

ethyl 3-(2-chlorophenyl)-2-(4-methylphenyl)-4-prop-2-enyl-3H-1,2,4-triazole-5-carboxylate (PubChem CID 15396792) has the molecular formula C21H22ClN3O2 and a molecular weight of 383.88 g/mol. Its IUPAC name is ethyl 3-(2-chlorophenyl)-2-(4-methylphenyl)-4-prop-2-enyl-3H-1,2,4-triazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-(2-chlorophenyl)-2-(4-methylphenyl)-4-prop-2-enyl-3H-1,2,4-triazole-5-carboxylate
PubChem CID15396792
Molecular FormulaC21H22ClN3O2
Molecular Weight383.88 g/mol
Exact Mass383.14
IUPAC Nameethyl 3-(2-chlorophenyl)-2-(4-methylphenyl)-4-prop-2-enyl-3H-1,2,4-triazole-5-carboxylate
SMILESC=CCN1C(C(=O)OCC)=NN(c2ccc(C)cc2)C1c1ccccc1Cl
InChIInChI=1S/C21H22ClN3O2/c1-4-14-24-19(21(26)27-5-2)23-25(16-12-10-15(3)11-13-16)20(24)17-8-6-7-9-18(17)22/h4,6-13,20H,1,5,14H2,2-3H3
InChIKeyHEASOCOCELLVLR-UHFFFAOYSA-N
XLogP4.53
TPSA45.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.88
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(4-methoxyphenyl)-2-(4-methylphenyl)-4-prop-2-enyl-3H-1,2,4-triazol-5-yl]ethanone
CID 15396802
1-[(3R)-4-(4-chlorophenyl)-3-[2-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-2-(4-methylphenyl)-3H-1,2,4-triazol-5-yl]ethanone
CID 98155064
ethyl (11aS)-5-methyl-1-(4-methylphenyl)-6-oxo-11,11a-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]benzotriazepine-3-carboxylate
CID 139175326
ethyl 4-(4-chlorophenyl)-3-(1H-indol-3-yl)-2-phenyl-3H-1,2,4-triazole-5-carboxylate
CID 3692314
ethyl 2,4-bis(4-chlorophenyl)-3-[3-[(2,6-dichlorophenyl)methoxy]phenyl]-3H-1,2,4-triazole-5-carboxylate
CID 5156046
ethyl (3aR,6aR)-5-(3-chloro-2-methylphenyl)-1-(4-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 124530384
ethyl (2E)-5-(2-chlorophenyl)-7-methyl-3-oxo-2-(2-oxo-1-prop-2-enylindol-3-ylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 6082645
triethyl 1,6-bis(4-bromophenyl)-5,8a-dihydro-[1,2,4]triazolo[4,3-d][1,2,4]triazine-3,5,8-tricarboxylate
CID 139248661
ethyl 6-(2-chlorophenyl)-4-(1,4-diazepan-1-ylmethyl)-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate
CID 42821328
ethyl (3S)-4-tert-butyl-2-phenyl-3-thiophen-2-yl-3H-1,2,4-triazole-5-carboxylate
CID 40538463
1-[(3R)-3-(5-chloro-2-phenylmethoxyphenyl)-2-(4-methylphenyl)-4-phenyl-3H-1,2,4-triazol-5-yl]ethanone
CID 27046999
diethyl 4-(2-chlorophenyl)-1-propan-2-yl-4H-pyridine-3,5-dicarboxylate
CID 1299443

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-chlorophenyl)-2-(4-methylphenyl)-4-prop-2-enyl-3H-1,2,4-triazole-5-carboxylate?
The IUPAC name of ethyl 3-(2-chlorophenyl)-2-(4-methylphenyl)-4-prop-2-enyl-3H-1,2,4-triazole-5-carboxylate (CID 15396792) is ethyl 3-(2-chlorophenyl)-2-(4-methylphenyl)-4-prop-2-enyl-3H-1,2,4-triazole-5-carboxylate.
What is the SMILES notation for ethyl 3-(2-chlorophenyl)-2-(4-methylphenyl)-4-prop-2-enyl-3H-1,2,4-triazole-5-carboxylate?
The canonical SMILES for ethyl 3-(2-chlorophenyl)-2-(4-methylphenyl)-4-prop-2-enyl-3H-1,2,4-triazole-5-carboxylate is C=CCN1C(C(=O)OCC)=NN(c2ccc(C)cc2)C1c1ccccc1Cl.
What is the InChIKey of ethyl 3-(2-chlorophenyl)-2-(4-methylphenyl)-4-prop-2-enyl-3H-1,2,4-triazole-5-carboxylate?
The InChIKey is HEASOCOCELLVLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O2/c1-4-14-24-19(21(26)27-5-2)23-25(16-12-10-15(3)11-13-16)20(24)17-8-6-7-9-18(17)22/h4,6-13,20H,1,5,14H2,2-3H3.
What are the key properties of ethyl 3-(2-chlorophenyl)-2-(4-methylphenyl)-4-prop-2-enyl-3H-1,2,4-triazole-5-carboxylate?
ethyl 3-(2-chlorophenyl)-2-(4-methylphenyl)-4-prop-2-enyl-3H-1,2,4-triazole-5-carboxylate has a molecular weight of 383.88 g/mol, XLogP of 4.53, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-chlorophenyl)-2-(4-methylphenyl)-4-prop-2-enyl-3H-1,2,4-triazole-5-carboxylate is sourced from PubChem (CID 15396792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).