ethyl 3-(3-propoxyphenyl)-1H-1,2,4-triazole-5-carboxylate

C14H17N3O3 — CID 63381918

IUPACethyl 3-(3-propoxyphenyl)-1H-1,2,4-triazole-5-carboxylate
SMILESCCCOc1cccc(-c2n[nH]c(C(=O)OCC)n2)c1
InChIInChI=1S/C14H17N3O3/c1-3-8-20-11-7-5-6-10(9-11)12-15-13(17-16-12)14(18)19-4-2/h5-7,9H,3-4,8H2,1-2H3,(H,15,16,17)
InChIKeyMLZKGWHVVUZDCT-UHFFFAOYSA-N
MW275.31 g/mol
LogP2.44
Rot. Bonds6

About ethyl 3-(3-propoxyphenyl)-1H-1,2,4-triazole-5-carboxylate

ethyl 3-(3-propoxyphenyl)-1H-1,2,4-triazole-5-carboxylate (PubChem CID 63381918) has the molecular formula C14H17N3O3 and a molecular weight of 275.31 g/mol. Its IUPAC name is ethyl 3-(3-propoxyphenyl)-1H-1,2,4-triazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-(3-propoxyphenyl)-1H-1,2,4-triazole-5-carboxylate
PubChem CID63381918
Molecular FormulaC14H17N3O3
Molecular Weight275.31 g/mol
Exact Mass275.13
IUPAC Nameethyl 3-(3-propoxyphenyl)-1H-1,2,4-triazole-5-carboxylate
SMILESCCCOc1cccc(-c2n[nH]c(C(=O)OCC)n2)c1
InChIInChI=1S/C14H17N3O3/c1-3-8-20-11-7-5-6-10(9-11)12-15-13(17-16-12)14(18)19-4-2/h5-7,9H,3-4,8H2,1-2H3,(H,15,16,17)
InChIKeyMLZKGWHVVUZDCT-UHFFFAOYSA-N
XLogP2.44
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 3-(3-propoxyphenyl)-1H-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

ethyl 3-pyridin-3-yl-1H-1,2,4-triazole-5-carboxylate
CID 63381274
ethyl 3-(3-cyclohexa-1,3-dien-1-ylphenyl)-1H-1,2,4-triazole-5-carboxylate
CID 143049124
ethyl 5-methyl-2-(3-propoxyphenyl)-1,3-thiazole-4-carboxylate
CID 116526130
ethyl 1-[[4-(3-propoxyphenyl)-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylate
CID 58127597
ethyl 3-[4-(methylamino)phenyl]-1H-1,2,4-triazole-5-carboxylate
CID 104699013
ethyl 3-(4-tert-butylphenyl)-1H-1,2,4-triazole-5-carboxylate
CID 63381643
phenyl 3-[3-(5-phenoxycarbonyl-1H-1,2,4-triazol-3-yl)phenyl]-1H-1,2,4-triazole-5-carboxylate
CID 118529438
ethyl 3-(4-amino-3,5-dichlorophenyl)-1H-1,2,4-triazole-5-carboxylate
CID 82832838
3-[3-(5-fluoro-2-propoxyphenyl)phenyl]-1H-1,2,4-triazole-5-carboxamide
CID 11416515
ethyl 3-(3-methyl-2-pyridinyl)-1H-1,2,4-triazole-5-carboxylate
CID 55184918
2-trimethylsilylethoxymethyl 3-(3-bromophenyl)-1H-1,2,4-triazole-5-carboxylate
CID 142684363
ethyl 3-(1-methylimidazol-4-yl)-1H-1,2,4-triazole-5-carboxylate
CID 107974726

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3-propoxyphenyl)-1H-1,2,4-triazole-5-carboxylate?
The IUPAC name of ethyl 3-(3-propoxyphenyl)-1H-1,2,4-triazole-5-carboxylate (CID 63381918) is ethyl 3-(3-propoxyphenyl)-1H-1,2,4-triazole-5-carboxylate.
What is the SMILES notation for ethyl 3-(3-propoxyphenyl)-1H-1,2,4-triazole-5-carboxylate?
The canonical SMILES for ethyl 3-(3-propoxyphenyl)-1H-1,2,4-triazole-5-carboxylate is CCCOc1cccc(-c2n[nH]c(C(=O)OCC)n2)c1.
What is the InChIKey of ethyl 3-(3-propoxyphenyl)-1H-1,2,4-triazole-5-carboxylate?
The InChIKey is MLZKGWHVVUZDCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3/c1-3-8-20-11-7-5-6-10(9-11)12-15-13(17-16-12)14(18)19-4-2/h5-7,9H,3-4,8H2,1-2H3,(H,15,16,17).
What are the key properties of ethyl 3-(3-propoxyphenyl)-1H-1,2,4-triazole-5-carboxylate?
ethyl 3-(3-propoxyphenyl)-1H-1,2,4-triazole-5-carboxylate has a molecular weight of 275.31 g/mol, XLogP of 2.44, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3-propoxyphenyl)-1H-1,2,4-triazole-5-carboxylate is sourced from PubChem (CID 63381918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).