3-[4-(2-methylpropylsulfanyl)-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]propan-1-ol

C17H19F3N4OS — CID 23380818

IUPAC3-[4-(2-methylpropylsulfanyl)-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]propan-1-ol
SMILESCC(C)CSc1nc2ccc(CCCO)cc2n2c(C(F)(F)F)nnc12
InChIInChI=1S/C17H19F3N4OS/c1-10(2)9-26-15-14-22-23-16(17(18,19)20)24(14)13-8-11(4-3-7-25)5-6-12(13)21-15/h5-6,8,10,25H,3-4,7,9H2,1-2H3
InChIKeyBWIWWNOSFQHYPH-UHFFFAOYSA-N
MW384.43 g/mol
LogP3.97
Rot. Bonds6

About 3-[4-(2-methylpropylsulfanyl)-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]propan-1-ol

3-[4-(2-methylpropylsulfanyl)-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]propan-1-ol (PubChem CID 23380818) has the molecular formula C17H19F3N4OS and a molecular weight of 384.43 g/mol. Its IUPAC name is 3-[4-(2-methylpropylsulfanyl)-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]propan-1-ol.

Molecular Properties

Compound Name3-[4-(2-methylpropylsulfanyl)-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]propan-1-ol
PubChem CID23380818
Molecular FormulaC17H19F3N4OS
Molecular Weight384.43 g/mol
Exact Mass384.12
IUPAC Name3-[4-(2-methylpropylsulfanyl)-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]propan-1-ol
SMILESCC(C)CSc1nc2ccc(CCCO)cc2n2c(C(F)(F)F)nnc12
InChIInChI=1S/C17H19F3N4OS/c1-10(2)9-26-15-14-22-23-16(17(18,19)20)24(14)13-8-11(4-3-7-25)5-6-12(13)21-15/h5-6,8,10,25H,3-4,7,9H2,1-2H3
InChIKeyBWIWWNOSFQHYPH-UHFFFAOYSA-N
XLogP3.97
TPSA63.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[4-(2-methylpropylsulfanyl)-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]propan-1-ol with MolForge

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Related Compounds

[4-(2-methylpropylsulfanyl)-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxalin-7-yl]methanol
CID 23380837
8-bromo-4-(2-methylpropylsulfanyl)-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxaline
CID 23380816
3-[4-(4-fluorophenyl)sulfanyl-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]propan-1-ol
CID 23380750
[4-propan-2-ylsulfanyl-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]methanamine
CID 23380875
5-[[8-fluoro-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]sulfanyl]pentan-1-ol
CID 23380677
N-(2-hydroxyethyl)-4-propan-2-ylsulfanyl-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxaline-8-carboxamide
CID 23380883
methyl 8-chloro-4-(2-methylpropylsulfanyl)-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxaline-6-carboxylate
CID 23380846
4,4,4-trifluoro-3-[[1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]sulfanyl]butan-1-ol
CID 23380740
4-phenylsulfanyl-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxaline-8-carboxylic acid
CID 23380767
8-chloro-4-phenylsulfanyl-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxaline
CID 1486608
8-(2-methylpropylsulfanyl)-5-(phenoxymethyl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazine
CID 23380632
8-fluoro-N-propan-2-yl-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-amine
CID 13385802

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-methylpropylsulfanyl)-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]propan-1-ol?
The IUPAC name of 3-[4-(2-methylpropylsulfanyl)-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]propan-1-ol (CID 23380818) is 3-[4-(2-methylpropylsulfanyl)-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]propan-1-ol.
What is the SMILES notation for 3-[4-(2-methylpropylsulfanyl)-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]propan-1-ol?
The canonical SMILES for 3-[4-(2-methylpropylsulfanyl)-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]propan-1-ol is CC(C)CSc1nc2ccc(CCCO)cc2n2c(C(F)(F)F)nnc12.
What is the InChIKey of 3-[4-(2-methylpropylsulfanyl)-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]propan-1-ol?
The InChIKey is BWIWWNOSFQHYPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3N4OS/c1-10(2)9-26-15-14-22-23-16(17(18,19)20)24(14)13-8-11(4-3-7-25)5-6-12(13)21-15/h5-6,8,10,25H,3-4,7,9H2,1-2H3.
What are the key properties of 3-[4-(2-methylpropylsulfanyl)-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]propan-1-ol?
3-[4-(2-methylpropylsulfanyl)-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]propan-1-ol has a molecular weight of 384.43 g/mol, XLogP of 3.97, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-methylpropylsulfanyl)-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]propan-1-ol is sourced from PubChem (CID 23380818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).