1-(2-chlorophenyl)-4-methyl-7-(trifluoromethoxy)-[1,2,4]triazolo[4,3-a]quinoline

C18H11ClF3N3O — CID 163960892

IUPAC1-(2-chlorophenyl)-4-methyl-7-(trifluoromethoxy)-[1,2,4]triazolo[4,3-a]quinoline
SMILESCc1cc2cc(OC(F)(F)F)ccc2n2c(-c3ccccc3Cl)nnc12
InChIInChI=1S/C18H11ClF3N3O/c1-10-8-11-9-12(26-18(20,21)22)6-7-15(11)25-16(10)23-24-17(25)13-4-2-3-5-14(13)19/h2-9H,1H3
InChIKeySHHTXWPPVUPUSG-UHFFFAOYSA-N
MW377.75 g/mol
LogP5.41
Rot. Bonds2

About 1-(2-chlorophenyl)-4-methyl-7-(trifluoromethoxy)-[1,2,4]triazolo[4,3-a]quinoline

1-(2-chlorophenyl)-4-methyl-7-(trifluoromethoxy)-[1,2,4]triazolo[4,3-a]quinoline (PubChem CID 163960892) has the molecular formula C18H11ClF3N3O and a molecular weight of 377.75 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-4-methyl-7-(trifluoromethoxy)-[1,2,4]triazolo[4,3-a]quinoline.

Molecular Properties

Compound Name1-(2-chlorophenyl)-4-methyl-7-(trifluoromethoxy)-[1,2,4]triazolo[4,3-a]quinoline
PubChem CID163960892
Molecular FormulaC18H11ClF3N3O
Molecular Weight377.75 g/mol
Exact Mass377.05
IUPAC Name1-(2-chlorophenyl)-4-methyl-7-(trifluoromethoxy)-[1,2,4]triazolo[4,3-a]quinoline
SMILESCc1cc2cc(OC(F)(F)F)ccc2n2c(-c3ccccc3Cl)nnc12
InChIInChI=1S/C18H11ClF3N3O/c1-10-8-11-9-12(26-18(20,21)22)6-7-15(11)25-16(10)23-24-17(25)13-4-2-3-5-14(13)19/h2-9H,1H3
InChIKeySHHTXWPPVUPUSG-UHFFFAOYSA-N
XLogP5.41
TPSA39.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.75
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-chlorophenyl)-8-(1,1-difluoroethoxy)-4-methyl-[1,2,4]triazolo[4,3-a]quinoxaline
CID 71153255
1-(2-chlorophenyl)-6-fluoro-4-methyl-[1,2,4]triazolo[4,3-a]quinoxaline
CID 71295682
1-methyl-2-(2-methylphenyl)-4-(trifluoromethoxy)benzene
CID 143206169
3-[2-chloro-5-(trifluoromethoxy)phenyl]-7,12-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
CID 118241244
1-(2-chlorophenyl)-N,N,4-trimethyl-[1,2,4]triazolo[4,3-a]quinoxalin-8-amine
CID 71153332
1-(2-chlorophenyl)-N-(2-methoxyethyl)-4-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-8-amine
CID 71153354
2-(3-chloro-2-fluorophenyl)-5-(trifluoromethoxy)aniline
CID 172676629
1-(2-chlorophenyl)-6,8-difluoro-3-methylimidazo[5,1-c][1,2,4]benzotriazine
CID 110173676
1,2-dichloro-4-[2-chloro-5-(trifluoromethoxy)phenyl]benzene
CID 119016186
1,2,4-trichloro-5-[2-chloro-5-(trifluoromethoxy)phenyl]benzene
CID 119003676
1-methyl-2-[3-(trifluoromethoxy)phenyl]benzene
CID 18715807
1,2-dichloro-3-[2-fluoro-5-(trifluoromethoxy)phenyl]benzene
CID 118809524

Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-4-methyl-7-(trifluoromethoxy)-[1,2,4]triazolo[4,3-a]quinoline?
The IUPAC name of 1-(2-chlorophenyl)-4-methyl-7-(trifluoromethoxy)-[1,2,4]triazolo[4,3-a]quinoline (CID 163960892) is 1-(2-chlorophenyl)-4-methyl-7-(trifluoromethoxy)-[1,2,4]triazolo[4,3-a]quinoline.
What is the SMILES notation for 1-(2-chlorophenyl)-4-methyl-7-(trifluoromethoxy)-[1,2,4]triazolo[4,3-a]quinoline?
The canonical SMILES for 1-(2-chlorophenyl)-4-methyl-7-(trifluoromethoxy)-[1,2,4]triazolo[4,3-a]quinoline is Cc1cc2cc(OC(F)(F)F)ccc2n2c(-c3ccccc3Cl)nnc12.
What is the InChIKey of 1-(2-chlorophenyl)-4-methyl-7-(trifluoromethoxy)-[1,2,4]triazolo[4,3-a]quinoline?
The InChIKey is SHHTXWPPVUPUSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11ClF3N3O/c1-10-8-11-9-12(26-18(20,21)22)6-7-15(11)25-16(10)23-24-17(25)13-4-2-3-5-14(13)19/h2-9H,1H3.
What are the key properties of 1-(2-chlorophenyl)-4-methyl-7-(trifluoromethoxy)-[1,2,4]triazolo[4,3-a]quinoline?
1-(2-chlorophenyl)-4-methyl-7-(trifluoromethoxy)-[1,2,4]triazolo[4,3-a]quinoline has a molecular weight of 377.75 g/mol, XLogP of 5.41, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)-4-methyl-7-(trifluoromethoxy)-[1,2,4]triazolo[4,3-a]quinoline is sourced from PubChem (CID 163960892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).