2-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)-N-[3-(trifluoromethyl)phenyl]acetamide

C19H13F3N4OS — CID 983882

IUPAC2-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESO=C(CSc1nnc2ccc3ccccc3n12)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H13F3N4OS/c20-19(21,22)13-5-3-6-14(10-13)23-17(27)11-28-18-25-24-16-9-8-12-4-1-2-7-15(12)26(16)18/h1-10H,11H2,(H,23,27)
InChIKeyVTANOCSYCGMGOM-UHFFFAOYSA-N
MW402.40 g/mol
LogP4.63
Rot. Bonds4

About 2-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)-N-[3-(trifluoromethyl)phenyl]acetamide

2-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)-N-[3-(trifluoromethyl)phenyl]acetamide (PubChem CID 983882) has the molecular formula C19H13F3N4OS and a molecular weight of 402.40 g/mol. Its IUPAC name is 2-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)-N-[3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)-N-[3-(trifluoromethyl)phenyl]acetamide
PubChem CID983882
Molecular FormulaC19H13F3N4OS
Molecular Weight402.40 g/mol
Exact Mass402.08
IUPAC Name2-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESO=C(CSc1nnc2ccc3ccccc3n12)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H13F3N4OS/c20-19(21,22)13-5-3-6-14(10-13)23-17(27)11-28-18-25-24-16-9-8-12-4-1-2-7-15(12)26(16)18/h1-10H,11H2,(H,23,27)
InChIKeyVTANOCSYCGMGOM-UHFFFAOYSA-N
XLogP4.63
TPSA59.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.40
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-methylphenyl)-2-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)acetamide
CID 4181210
2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 19729851
N-(2-methylphenyl)-2-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)acetamide
CID 9125389
2-quinolin-2-ylsulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide
CID 1278675
2-[[4-amino-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 3632392
2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 7876426
N-(3,5-dimethylphenyl)-3-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)propanamide
CID 46303689
2-[(4,5-dibenzyl-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 1130205
2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 1156943
2-[4-(phenylcarbamoylamino)phenyl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide
CID 19712457
2-[(5-phenyl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 126103323
2-[[5-(2-hydroxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 1251872

Frequently Asked Questions

What is the IUPAC name of 2-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)-N-[3-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)-N-[3-(trifluoromethyl)phenyl]acetamide (CID 983882) is 2-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)-N-[3-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)-N-[3-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)-N-[3-(trifluoromethyl)phenyl]acetamide is O=C(CSc1nnc2ccc3ccccc3n12)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)-N-[3-(trifluoromethyl)phenyl]acetamide?
The InChIKey is VTANOCSYCGMGOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F3N4OS/c20-19(21,22)13-5-3-6-14(10-13)23-17(27)11-28-18-25-24-16-9-8-12-4-1-2-7-15(12)26(16)18/h1-10H,11H2,(H,23,27).
What are the key properties of 2-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)-N-[3-(trifluoromethyl)phenyl]acetamide?
2-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)-N-[3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 402.40 g/mol, XLogP of 4.63, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)-N-[3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 983882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).