ethyl 4-(4-chlorophenyl)-3-(1H-indol-3-yl)-2-phenyl-3H-1,2,4-triazole-5-carboxylate

C25H21ClN4O2 — CID 3692314

IUPACethyl 4-(4-chlorophenyl)-3-(1H-indol-3-yl)-2-phenyl-3H-1,2,4-triazole-5-carboxylate
SMILESCCOC(=O)C1=NN(c2ccccc2)C(c2c[nH]c3ccccc23)N1c1ccc(Cl)cc1
InChIInChI=1S/C25H21ClN4O2/c1-2-32-25(31)23-28-30(19-8-4-3-5-9-19)24(29(23)18-14-12-17(26)13-15-18)21-16-27-22-11-7-6-10-20(21)22/h3-16,24,27H,2H2,1H3
InChIKeyKOAJFYDTOHBNJU-UHFFFAOYSA-N
MW444.92 g/mol
LogP5.72
Rot. Bonds5

About ethyl 4-(4-chlorophenyl)-3-(1H-indol-3-yl)-2-phenyl-3H-1,2,4-triazole-5-carboxylate

ethyl 4-(4-chlorophenyl)-3-(1H-indol-3-yl)-2-phenyl-3H-1,2,4-triazole-5-carboxylate (PubChem CID 3692314) has the molecular formula C25H21ClN4O2 and a molecular weight of 444.92 g/mol. Its IUPAC name is ethyl 4-(4-chlorophenyl)-3-(1H-indol-3-yl)-2-phenyl-3H-1,2,4-triazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-chlorophenyl)-3-(1H-indol-3-yl)-2-phenyl-3H-1,2,4-triazole-5-carboxylate
PubChem CID3692314
Molecular FormulaC25H21ClN4O2
Molecular Weight444.92 g/mol
Exact Mass444.14
IUPAC Nameethyl 4-(4-chlorophenyl)-3-(1H-indol-3-yl)-2-phenyl-3H-1,2,4-triazole-5-carboxylate
SMILESCCOC(=O)C1=NN(c2ccccc2)C(c2c[nH]c3ccccc23)N1c1ccc(Cl)cc1
InChIInChI=1S/C25H21ClN4O2/c1-2-32-25(31)23-28-30(19-8-4-3-5-9-19)24(29(23)18-14-12-17(26)13-15-18)21-16-27-22-11-7-6-10-20(21)22/h3-16,24,27H,2H2,1H3
InChIKeyKOAJFYDTOHBNJU-UHFFFAOYSA-N
XLogP5.72
TPSA60.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.92
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 4-(4-chlorophenyl)-3-(1H-indol-3-yl)-2-phenyl-3H-1,2,4-triazole-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-(4-chlorophenyl)-4-(4-fluorophenyl)-3-(1H-indol-3-yl)-3H-1,2,4-triazol-5-yl]ethanone
CID 3828872
1-[(3S)-2-(4-chlorophenyl)-4-[4-(diethylamino)phenyl]-3-(1H-indol-3-yl)-3H-1,2,4-triazol-5-yl]ethanone
CID 40732492
N-[4-[(3R)-5-acetyl-3-(1H-indol-3-yl)-2-(4-methylphenyl)-3H-1,2,4-triazol-4-yl]phenyl]-2-chlorobenzamide
CID 98155398
ethyl 2,4-bis(4-chlorophenyl)-3-[3-[(2,6-dichlorophenyl)methoxy]phenyl]-3H-1,2,4-triazole-5-carboxylate
CID 5156046
1-[(3S)-3,4-bis(4-chlorophenyl)-2-phenyl-3H-1,2,4-triazol-5-yl]ethanone
CID 2716982
1-[(3R)-3-(5-chloro-2-phenylmethoxyphenyl)-2-(4-methylphenyl)-4-phenyl-3H-1,2,4-triazol-5-yl]ethanone
CID 27046999
ethyl (3S)-3-(3,4-dimethoxyphenyl)-4-(4-morpholin-4-ylphenyl)-2-phenyl-3H-1,2,4-triazole-5-carboxylate
CID 27276854
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 (6R)-5-(4-chlorophenyl)-6-[4-[(4-chlorophenyl)methoxy]phenyl]-2-methyl-1,6-dihydro-1,2,4,5-tetrazine-3-carboxylate
CID 27276865
ethyl 3-(2-chlorophenyl)-2-(4-methylphenyl)-4-prop-2-enyl-3H-1,2,4-triazole-5-carboxylate
CID 15396792
ethyl 5-(4-chlorophenyl)-2-methyl-6-(4-nitrophenyl)-1,6-dihydro-1,2,4,5-tetrazine-3-carboxylate
CID 573820
ethyl (3S)-4-tert-butyl-2-phenyl-3-thiophen-2-yl-3H-1,2,4-triazole-5-carboxylate
CID 40538463

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-chlorophenyl)-3-(1H-indol-3-yl)-2-phenyl-3H-1,2,4-triazole-5-carboxylate?
The IUPAC name of ethyl 4-(4-chlorophenyl)-3-(1H-indol-3-yl)-2-phenyl-3H-1,2,4-triazole-5-carboxylate (CID 3692314) is ethyl 4-(4-chlorophenyl)-3-(1H-indol-3-yl)-2-phenyl-3H-1,2,4-triazole-5-carboxylate.
What is the SMILES notation for ethyl 4-(4-chlorophenyl)-3-(1H-indol-3-yl)-2-phenyl-3H-1,2,4-triazole-5-carboxylate?
The canonical SMILES for ethyl 4-(4-chlorophenyl)-3-(1H-indol-3-yl)-2-phenyl-3H-1,2,4-triazole-5-carboxylate is CCOC(=O)C1=NN(c2ccccc2)C(c2c[nH]c3ccccc23)N1c1ccc(Cl)cc1.
What is the InChIKey of ethyl 4-(4-chlorophenyl)-3-(1H-indol-3-yl)-2-phenyl-3H-1,2,4-triazole-5-carboxylate?
The InChIKey is KOAJFYDTOHBNJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN4O2/c1-2-32-25(31)23-28-30(19-8-4-3-5-9-19)24(29(23)18-14-12-17(26)13-15-18)21-16-27-22-11-7-6-10-20(21)22/h3-16,24,27H,2H2,1H3.
What are the key properties of ethyl 4-(4-chlorophenyl)-3-(1H-indol-3-yl)-2-phenyl-3H-1,2,4-triazole-5-carboxylate?
ethyl 4-(4-chlorophenyl)-3-(1H-indol-3-yl)-2-phenyl-3H-1,2,4-triazole-5-carboxylate has a molecular weight of 444.92 g/mol, XLogP of 5.72, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-chlorophenyl)-3-(1H-indol-3-yl)-2-phenyl-3H-1,2,4-triazole-5-carboxylate is sourced from PubChem (CID 3692314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).