[4-(2-methylpropylsulfanyl)-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxalin-7-yl]methanol

C15H15F3N4OS — CID 23380837

IUPAC[4-(2-methylpropylsulfanyl)-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxalin-7-yl]methanol
SMILESCC(C)CSc1nc2cc(CO)ccc2n2c(C(F)(F)F)nnc12
InChIInChI=1S/C15H15F3N4OS/c1-8(2)7-24-13-12-20-21-14(15(16,17)18)22(12)11-4-3-9(6-23)5-10(11)19-13/h3-5,8,23H,6-7H2,1-2H3
InChIKeyDEMJOVWRAWOBEA-UHFFFAOYSA-N
MW356.37 g/mol
LogP3.54
Rot. Bonds4

About [4-(2-methylpropylsulfanyl)-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxalin-7-yl]methanol

[4-(2-methylpropylsulfanyl)-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxalin-7-yl]methanol (PubChem CID 23380837) has the molecular formula C15H15F3N4OS and a molecular weight of 356.37 g/mol. Its IUPAC name is [4-(2-methylpropylsulfanyl)-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxalin-7-yl]methanol.

Molecular Properties

Compound Name[4-(2-methylpropylsulfanyl)-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxalin-7-yl]methanol
PubChem CID23380837
Molecular FormulaC15H15F3N4OS
Molecular Weight356.37 g/mol
Exact Mass356.09
IUPAC Name[4-(2-methylpropylsulfanyl)-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxalin-7-yl]methanol
SMILESCC(C)CSc1nc2cc(CO)ccc2n2c(C(F)(F)F)nnc12
InChIInChI=1S/C15H15F3N4OS/c1-8(2)7-24-13-12-20-21-14(15(16,17)18)22(12)11-4-3-9(6-23)5-10(11)19-13/h3-5,8,23H,6-7H2,1-2H3
InChIKeyDEMJOVWRAWOBEA-UHFFFAOYSA-N
XLogP3.54
TPSA63.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.37
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[4-(2-methylpropylsulfanyl)-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]propan-1-ol
CID 23380818
8-bromo-4-(2-methylpropylsulfanyl)-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxaline
CID 23380816
[4-propan-2-ylsulfanyl-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]methanamine
CID 23380875
methyl 8-chloro-4-(2-methylpropylsulfanyl)-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxaline-6-carboxylate
CID 23380846
5-[[8-fluoro-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]sulfanyl]pentan-1-ol
CID 23380677
4,4,4-trifluoro-3-[[1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]sulfanyl]butan-1-ol
CID 23380740
N-(2-hydroxyethyl)-4-propan-2-ylsulfanyl-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxaline-8-carboxamide
CID 23380883
8-(2-methylpropylsulfanyl)-5-(phenoxymethyl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazine
CID 23380632
3-[4-(4-fluorophenyl)sulfanyl-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]propan-1-ol
CID 23380750
2,2-dimethyl-3-[[3-(trifluoromethyl)-2,4,5,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl]sulfanyl]propan-1-ol
CID 23380811
(E)-4-[[3-(trifluoromethyl)-2,4,5,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl]sulfanyl]but-2-en-1-ol
CID 23380695
4-(1H-imidazol-2-ylsulfanyl)-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxaline
CID 23380730

Frequently Asked Questions

What is the IUPAC name of [4-(2-methylpropylsulfanyl)-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxalin-7-yl]methanol?
The IUPAC name of [4-(2-methylpropylsulfanyl)-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxalin-7-yl]methanol (CID 23380837) is [4-(2-methylpropylsulfanyl)-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxalin-7-yl]methanol.
What is the SMILES notation for [4-(2-methylpropylsulfanyl)-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxalin-7-yl]methanol?
The canonical SMILES for [4-(2-methylpropylsulfanyl)-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxalin-7-yl]methanol is CC(C)CSc1nc2cc(CO)ccc2n2c(C(F)(F)F)nnc12.
What is the InChIKey of [4-(2-methylpropylsulfanyl)-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxalin-7-yl]methanol?
The InChIKey is DEMJOVWRAWOBEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3N4OS/c1-8(2)7-24-13-12-20-21-14(15(16,17)18)22(12)11-4-3-9(6-23)5-10(11)19-13/h3-5,8,23H,6-7H2,1-2H3.
What are the key properties of [4-(2-methylpropylsulfanyl)-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxalin-7-yl]methanol?
[4-(2-methylpropylsulfanyl)-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxalin-7-yl]methanol has a molecular weight of 356.37 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-methylpropylsulfanyl)-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxalin-7-yl]methanol is sourced from PubChem (CID 23380837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).