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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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).