ethyl 5-(2-chloro-4-pyrrolidin-1-ylphenyl)-2H-triazole-4-carboxylate

C15H17ClN4O2 — CID 169399959

IUPACethyl 5-(2-chloro-4-pyrrolidin-1-ylphenyl)-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]nc1-c1ccc(N2CCCC2)cc1Cl
InChIInChI=1S/C15H17ClN4O2/c1-2-22-15(21)14-13(17-19-18-14)11-6-5-10(9-12(11)16)20-7-3-4-8-20/h5-6,9H,2-4,7-8H2,1H3,(H,17,18,19)
InChIKeyCYECMHJNPPITNM-UHFFFAOYSA-N
MW320.78 g/mol
LogP2.90
Rot. Bonds4

About ethyl 5-(2-chloro-4-pyrrolidin-1-ylphenyl)-2H-triazole-4-carboxylate

ethyl 5-(2-chloro-4-pyrrolidin-1-ylphenyl)-2H-triazole-4-carboxylate (PubChem CID 169399959) has the molecular formula C15H17ClN4O2 and a molecular weight of 320.78 g/mol. Its IUPAC name is ethyl 5-(2-chloro-4-pyrrolidin-1-ylphenyl)-2H-triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(2-chloro-4-pyrrolidin-1-ylphenyl)-2H-triazole-4-carboxylate
PubChem CID169399959
Molecular FormulaC15H17ClN4O2
Molecular Weight320.78 g/mol
Exact Mass320.10
IUPAC Nameethyl 5-(2-chloro-4-pyrrolidin-1-ylphenyl)-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]nc1-c1ccc(N2CCCC2)cc1Cl
InChIInChI=1S/C15H17ClN4O2/c1-2-22-15(21)14-13(17-19-18-14)11-6-5-10(9-12(11)16)20-7-3-4-8-20/h5-6,9H,2-4,7-8H2,1H3,(H,17,18,19)
InChIKeyCYECMHJNPPITNM-UHFFFAOYSA-N
XLogP2.90
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.78
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 5-(2-hydroxy-4-morpholin-4-ylphenyl)-2H-triazole-4-carboxylate
CID 169400304
ethyl 5-(2-chloro-4-fluorophenyl)-2H-triazole-4-carboxylate
CID 169399029
ethyl 5-(2-chlorophenyl)-2H-triazole-4-carboxylate
CID 118989014
ethyl 5-(4-bromo-2-pyrrolidin-1-ylphenyl)-2H-triazole-4-carboxylate
CID 169400225
ethyl 5-[3-(4-methylpiperazin-1-yl)phenyl]-2H-triazole-4-carboxylate
CID 169401471
2-chloro-5-[2-(5-ethoxycarbonyl-2H-triazol-4-yl)phenyl]benzoic acid
CID 169400270
ethyl 5-[2-(2-chlorophenyl)sulfanylphenyl]-2H-triazole-4-carboxylate
CID 169400307
ethyl 5-[4-(3,5-dichlorophenyl)-2-hydroxyphenyl]-2H-triazole-4-carboxylate
CID 169400272
ethyl 5-(4-bromo-2-methylphenyl)-2H-triazole-4-carboxylate
CID 169399200
ethyl 5-(3,5-dichloro-2-methoxyphenyl)-2H-triazole-4-carboxylate
CID 169400413
2-[5-chloro-2-ethoxy-4-(5-ethoxycarbonyl-2H-triazol-4-yl)phenoxy]acetic acid
CID 169401166
ethyl 5-(2,3-difluoro-4-methylphenyl)-2H-triazole-4-carboxylate
CID 169401605

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(2-chloro-4-pyrrolidin-1-ylphenyl)-2H-triazole-4-carboxylate?
The IUPAC name of ethyl 5-(2-chloro-4-pyrrolidin-1-ylphenyl)-2H-triazole-4-carboxylate (CID 169399959) is ethyl 5-(2-chloro-4-pyrrolidin-1-ylphenyl)-2H-triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(2-chloro-4-pyrrolidin-1-ylphenyl)-2H-triazole-4-carboxylate?
The canonical SMILES for ethyl 5-(2-chloro-4-pyrrolidin-1-ylphenyl)-2H-triazole-4-carboxylate is CCOC(=O)c1n[nH]nc1-c1ccc(N2CCCC2)cc1Cl.
What is the InChIKey of ethyl 5-(2-chloro-4-pyrrolidin-1-ylphenyl)-2H-triazole-4-carboxylate?
The InChIKey is CYECMHJNPPITNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN4O2/c1-2-22-15(21)14-13(17-19-18-14)11-6-5-10(9-12(11)16)20-7-3-4-8-20/h5-6,9H,2-4,7-8H2,1H3,(H,17,18,19).
What are the key properties of ethyl 5-(2-chloro-4-pyrrolidin-1-ylphenyl)-2H-triazole-4-carboxylate?
ethyl 5-(2-chloro-4-pyrrolidin-1-ylphenyl)-2H-triazole-4-carboxylate has a molecular weight of 320.78 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(2-chloro-4-pyrrolidin-1-ylphenyl)-2H-triazole-4-carboxylate is sourced from PubChem (CID 169399959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).