ethyl 2-[(3-chloroquinolin-6-yl)methyl]-5-(trifluoromethyl)triazole-4-carboxylate

C16H12ClF3N4O2 — CID 134178689

IUPACethyl 2-[(3-chloroquinolin-6-yl)methyl]-5-(trifluoromethyl)triazole-4-carboxylate
SMILESCCOC(=O)c1nn(Cc2ccc3ncc(Cl)cc3c2)nc1C(F)(F)F
InChIInChI=1S/C16H12ClF3N4O2/c1-2-26-15(25)13-14(16(18,19)20)23-24(22-13)8-9-3-4-12-10(5-9)6-11(17)7-21-12/h3-7H,2,8H2,1H3
InChIKeyGFSLUDINBVSWIZ-UHFFFAOYSA-N
MW384.75 g/mol
LogP3.72
Rot. Bonds4

About ethyl 2-[(3-chloroquinolin-6-yl)methyl]-5-(trifluoromethyl)triazole-4-carboxylate

ethyl 2-[(3-chloroquinolin-6-yl)methyl]-5-(trifluoromethyl)triazole-4-carboxylate (PubChem CID 134178689) has the molecular formula C16H12ClF3N4O2 and a molecular weight of 384.75 g/mol. Its IUPAC name is ethyl 2-[(3-chloroquinolin-6-yl)methyl]-5-(trifluoromethyl)triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(3-chloroquinolin-6-yl)methyl]-5-(trifluoromethyl)triazole-4-carboxylate
PubChem CID134178689
Molecular FormulaC16H12ClF3N4O2
Molecular Weight384.75 g/mol
Exact Mass384.06
IUPAC Nameethyl 2-[(3-chloroquinolin-6-yl)methyl]-5-(trifluoromethyl)triazole-4-carboxylate
SMILESCCOC(=O)c1nn(Cc2ccc3ncc(Cl)cc3c2)nc1C(F)(F)F
InChIInChI=1S/C16H12ClF3N4O2/c1-2-26-15(25)13-14(16(18,19)20)23-24(22-13)8-9-3-4-12-10(5-9)6-11(17)7-21-12/h3-7H,2,8H2,1H3
InChIKeyGFSLUDINBVSWIZ-UHFFFAOYSA-N
XLogP3.72
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.75
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

Ethyl 1-(7-chloro-4-quinolyl)triazole-4-carboxylate
CID 129902361
[(1S)-1-quinolin-3-ylethyl] 1-(2-chlorophenyl)triazole-4-carboxylate
CID 52909187
2-[1-[(3-Chloro-2-pyridinyl)methyl]-5-(trifluoromethyl)pyrazol-3-yl]-6,8-dimethyl-3,1-benzoxazin-4-one
CID 57780121
Methyl 2-[(3-chloroquinolin-6-yl)methyl]-5-(trifluoromethyl)pyrazole-3-carboxylate
CID 134177815
Ethyl 1-[(3-chloroquinolin-6-yl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate
CID 134177980
Ethyl 3-cyano-1-[[3-(trifluoromethyl)quinolin-6-yl]methyl]pyrazole-4-carboxylate
CID 134178069
Ethyl 1-[(3-chloroquinolin-6-yl)methyl]-3-(fluoromethyl)pyrazole-4-carboxylate
CID 134178109
Methyl 1-[(3-chloroquinolin-6-yl)methyl]-5-(trifluoromethyl)pyrazole-3-carboxylate
CID 134178270
Ethyl 1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxylate
CID 134178284
Ethyl 1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-3-methylpyrazole-4-carboxylate
CID 134178286
3-[(3-Chloroquinolin-6-yl)methyl]-5-(trifluoromethyl)triazole-4-carboxylic acid
CID 134178352
Ethyl 1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-5-cyanopyrazole-4-carboxylate
CID 134178573

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3-chloroquinolin-6-yl)methyl]-5-(trifluoromethyl)triazole-4-carboxylate?
The IUPAC name of ethyl 2-[(3-chloroquinolin-6-yl)methyl]-5-(trifluoromethyl)triazole-4-carboxylate (CID 134178689) is ethyl 2-[(3-chloroquinolin-6-yl)methyl]-5-(trifluoromethyl)triazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[(3-chloroquinolin-6-yl)methyl]-5-(trifluoromethyl)triazole-4-carboxylate?
The canonical SMILES for ethyl 2-[(3-chloroquinolin-6-yl)methyl]-5-(trifluoromethyl)triazole-4-carboxylate is CCOC(=O)c1nn(Cc2ccc3ncc(Cl)cc3c2)nc1C(F)(F)F.
What is the InChIKey of ethyl 2-[(3-chloroquinolin-6-yl)methyl]-5-(trifluoromethyl)triazole-4-carboxylate?
The InChIKey is GFSLUDINBVSWIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClF3N4O2/c1-2-26-15(25)13-14(16(18,19)20)23-24(22-13)8-9-3-4-12-10(5-9)6-11(17)7-21-12/h3-7H,2,8H2,1H3.
What are the key properties of ethyl 2-[(3-chloroquinolin-6-yl)methyl]-5-(trifluoromethyl)triazole-4-carboxylate?
ethyl 2-[(3-chloroquinolin-6-yl)methyl]-5-(trifluoromethyl)triazole-4-carboxylate has a molecular weight of 384.75 g/mol, XLogP of 3.72, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3-chloroquinolin-6-yl)methyl]-5-(trifluoromethyl)triazole-4-carboxylate is sourced from PubChem (CID 134178689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).