ethyl 5-(4-chloroquinolin-6-yl)-2H-triazole-4-carboxylate

C14H11ClN4O2 — CID 169401852

IUPACethyl 5-(4-chloroquinolin-6-yl)-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]nc1-c1ccc2nccc(Cl)c2c1
InChIInChI=1S/C14H11ClN4O2/c1-2-21-14(20)13-12(17-19-18-13)8-3-4-11-9(7-8)10(15)5-6-16-11/h3-7H,2H2,1H3,(H,17,18,19)
InChIKeyAYDNPDGZTHODAK-UHFFFAOYSA-N
MW302.72 g/mol
LogP2.85
Rot. Bonds3

About ethyl 5-(4-chloroquinolin-6-yl)-2H-triazole-4-carboxylate

ethyl 5-(4-chloroquinolin-6-yl)-2H-triazole-4-carboxylate (PubChem CID 169401852) has the molecular formula C14H11ClN4O2 and a molecular weight of 302.72 g/mol. Its IUPAC name is ethyl 5-(4-chloroquinolin-6-yl)-2H-triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(4-chloroquinolin-6-yl)-2H-triazole-4-carboxylate
PubChem CID169401852
Molecular FormulaC14H11ClN4O2
Molecular Weight302.72 g/mol
Exact Mass302.06
IUPAC Nameethyl 5-(4-chloroquinolin-6-yl)-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]nc1-c1ccc2nccc(Cl)c2c1
InChIInChI=1S/C14H11ClN4O2/c1-2-21-14(20)13-12(17-19-18-13)8-3-4-11-9(7-8)10(15)5-6-16-11/h3-7H,2H2,1H3,(H,17,18,19)
InChIKeyAYDNPDGZTHODAK-UHFFFAOYSA-N
XLogP2.85
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.72
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 5-(3-chloro-4-iodophenyl)-2H-triazole-4-carboxylate
CID 169401856
ethyl 5-(3-chloro-4-pentoxyphenyl)-2H-triazole-4-carboxylate
CID 169399485
ethyl 5-(6-chloronaphthalen-2-yl)-2H-triazole-4-carboxylate
CID 155421928
ethyl 5-[3-[(2,6-dichlorophenoxy)methyl]-4-methoxyphenyl]-2H-triazole-4-carboxylate
CID 169399978
ethyl 5-(4-fluoro-3-methylphenyl)-2H-triazole-4-carboxylate
CID 169399097
ethyl 5-(4-pyridin-2-ylphenyl)-2H-triazole-4-carboxylate
CID 169399077
ethyl 5-(3,4-difluorophenyl)-2H-triazole-4-carboxylate
CID 169399055
ethyl 5-(2,3-dimethylindazol-6-yl)-2H-triazole-4-carboxylate
CID 169401283
3-(5-ethoxycarbonyl-2H-triazol-4-yl)benzoic acid
CID 169399258
ethyl 5-(3-ethoxy-4-propoxyphenyl)-2H-triazole-4-carboxylate
CID 169399819
ethyl 5-[3-(3-chloropropoxy)-4-methoxyphenyl]-2H-triazole-4-carboxylate
CID 169401727
ethyl 5-[3-[(2-chlorophenyl)methoxy]-4-methoxyphenyl]-2H-triazole-4-carboxylate
CID 169400372

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(4-chloroquinolin-6-yl)-2H-triazole-4-carboxylate?
The IUPAC name of ethyl 5-(4-chloroquinolin-6-yl)-2H-triazole-4-carboxylate (CID 169401852) is ethyl 5-(4-chloroquinolin-6-yl)-2H-triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(4-chloroquinolin-6-yl)-2H-triazole-4-carboxylate?
The canonical SMILES for ethyl 5-(4-chloroquinolin-6-yl)-2H-triazole-4-carboxylate is CCOC(=O)c1n[nH]nc1-c1ccc2nccc(Cl)c2c1.
What is the InChIKey of ethyl 5-(4-chloroquinolin-6-yl)-2H-triazole-4-carboxylate?
The InChIKey is AYDNPDGZTHODAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN4O2/c1-2-21-14(20)13-12(17-19-18-13)8-3-4-11-9(7-8)10(15)5-6-16-11/h3-7H,2H2,1H3,(H,17,18,19).
What are the key properties of ethyl 5-(4-chloroquinolin-6-yl)-2H-triazole-4-carboxylate?
ethyl 5-(4-chloroquinolin-6-yl)-2H-triazole-4-carboxylate has a molecular weight of 302.72 g/mol, XLogP of 2.85, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4-chloroquinolin-6-yl)-2H-triazole-4-carboxylate is sourced from PubChem (CID 169401852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).