methyl 7-chloro-2-[3-(trifluoromethyl)phenyl]triazolo[4,5-f]quinoline-9-carboxylate

C18H10ClF3N4O2 — CID 88850373

IUPACmethyl 7-chloro-2-[3-(trifluoromethyl)phenyl]triazolo[4,5-f]quinoline-9-carboxylate
SMILESCOC(=O)c1cc(Cl)nc2ccc3nn(-c4cccc(C(F)(F)F)c4)nc3c12
InChIInChI=1S/C18H10ClF3N4O2/c1-28-17(27)11-8-14(19)23-12-5-6-13-16(15(11)12)25-26(24-13)10-4-2-3-9(7-10)18(20,21)22/h2-8H,1H3
InChIKeyOUSRNZZQWOZVEH-UHFFFAOYSA-N
MW406.75 g/mol
LogP4.43
Rot. Bonds2

About methyl 7-chloro-2-[3-(trifluoromethyl)phenyl]triazolo[4,5-f]quinoline-9-carboxylate

methyl 7-chloro-2-[3-(trifluoromethyl)phenyl]triazolo[4,5-f]quinoline-9-carboxylate (PubChem CID 88850373) has the molecular formula C18H10ClF3N4O2 and a molecular weight of 406.75 g/mol. Its IUPAC name is methyl 7-chloro-2-[3-(trifluoromethyl)phenyl]triazolo[4,5-f]quinoline-9-carboxylate.

Molecular Properties

Compound Namemethyl 7-chloro-2-[3-(trifluoromethyl)phenyl]triazolo[4,5-f]quinoline-9-carboxylate
PubChem CID88850373
Molecular FormulaC18H10ClF3N4O2
Molecular Weight406.75 g/mol
Exact Mass406.04
IUPAC Namemethyl 7-chloro-2-[3-(trifluoromethyl)phenyl]triazolo[4,5-f]quinoline-9-carboxylate
SMILESCOC(=O)c1cc(Cl)nc2ccc3nn(-c4cccc(C(F)(F)F)c4)nc3c12
InChIInChI=1S/C18H10ClF3N4O2/c1-28-17(27)11-8-14(19)23-12-5-6-13-16(15(11)12)25-26(24-13)10-4-2-3-9(7-10)18(20,21)22/h2-8H,1H3
InChIKeyOUSRNZZQWOZVEH-UHFFFAOYSA-N
XLogP4.43
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.75
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

methyl 1-[3-(trifluoromethyl)phenyl]indole-3-carboxylate
CID 24895075
4-propoxy-N-[2-[3-(trifluoromethyl)phenyl]benzotriazol-5-yl]benzamide
CID 15998907
methyl 2-chloro-6-fluoroquinoline-4-carboxylate
CID 50742482
methyl 7-chloro-2-phenyl-[1,3]oxazolo[5,4-f]quinoline-9-carboxylate
CID 88850339
methyl 1-[3-(trifluoromethyl)phenyl]-2,3-dihydroindole-4-carboxylate
CID 122476316
methyl 2-methyl-6-[3-(trifluoromethyl)phenyl]pyridine-3-carboxylate
CID 69039624
methyl 5-(4-bromophenyl)-2-methyl-1-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxylate
CID 4715432
methyl 2,6-bis(trifluoromethyl)quinoline-4-carboxylate
CID 125494080
methyl 2-chloro-8-(trifluoromethyl)quinoline-3-carboxylate
CID 117246678
methyl 5-chloro-6-[3-(trifluoromethyl)phenyl]pyridine-2-carboxylate
CID 134635513
methyl 2-methyl-3-[2-methyl-6-(trifluoromethyl)benzimidazol-1-yl]benzoate
CID 67129079
[4-(2-chloroquinoline-4-carbonyl)piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 55785069

Frequently Asked Questions

What is the IUPAC name of methyl 7-chloro-2-[3-(trifluoromethyl)phenyl]triazolo[4,5-f]quinoline-9-carboxylate?
The IUPAC name of methyl 7-chloro-2-[3-(trifluoromethyl)phenyl]triazolo[4,5-f]quinoline-9-carboxylate (CID 88850373) is methyl 7-chloro-2-[3-(trifluoromethyl)phenyl]triazolo[4,5-f]quinoline-9-carboxylate.
What is the SMILES notation for methyl 7-chloro-2-[3-(trifluoromethyl)phenyl]triazolo[4,5-f]quinoline-9-carboxylate?
The canonical SMILES for methyl 7-chloro-2-[3-(trifluoromethyl)phenyl]triazolo[4,5-f]quinoline-9-carboxylate is COC(=O)c1cc(Cl)nc2ccc3nn(-c4cccc(C(F)(F)F)c4)nc3c12.
What is the InChIKey of methyl 7-chloro-2-[3-(trifluoromethyl)phenyl]triazolo[4,5-f]quinoline-9-carboxylate?
The InChIKey is OUSRNZZQWOZVEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10ClF3N4O2/c1-28-17(27)11-8-14(19)23-12-5-6-13-16(15(11)12)25-26(24-13)10-4-2-3-9(7-10)18(20,21)22/h2-8H,1H3.
What are the key properties of methyl 7-chloro-2-[3-(trifluoromethyl)phenyl]triazolo[4,5-f]quinoline-9-carboxylate?
methyl 7-chloro-2-[3-(trifluoromethyl)phenyl]triazolo[4,5-f]quinoline-9-carboxylate has a molecular weight of 406.75 g/mol, XLogP of 4.43, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-chloro-2-[3-(trifluoromethyl)phenyl]triazolo[4,5-f]quinoline-9-carboxylate is sourced from PubChem (CID 88850373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).