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

C14H14F3N5S — CID 23380875

IUPAC[4-propan-2-ylsulfanyl-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]methanamine
SMILESCC(C)Sc1nc2ccc(CN)cc2n2c(C(F)(F)F)nnc12
InChIInChI=1S/C14H14F3N5S/c1-7(2)23-12-11-20-21-13(14(15,16)17)22(11)10-5-8(6-18)3-4-9(10)19-12/h3-5,7H,6,18H2,1-2H3
InChIKeyMEINFWMGDLQTDJ-UHFFFAOYSA-N
MW341.36 g/mol
LogP3.26
Rot. Bonds3

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

[4-propan-2-ylsulfanyl-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]methanamine (PubChem CID 23380875) has the molecular formula C14H14F3N5S and a molecular weight of 341.36 g/mol. Its IUPAC name is [4-propan-2-ylsulfanyl-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]methanamine.

Molecular Properties

Compound Name[4-propan-2-ylsulfanyl-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]methanamine
PubChem CID23380875
Molecular FormulaC14H14F3N5S
Molecular Weight341.36 g/mol
Exact Mass341.09
IUPAC Name[4-propan-2-ylsulfanyl-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]methanamine
SMILESCC(C)Sc1nc2ccc(CN)cc2n2c(C(F)(F)F)nnc12
InChIInChI=1S/C14H14F3N5S/c1-7(2)23-12-11-20-21-13(14(15,16)17)22(11)10-5-8(6-18)3-4-9(10)19-12/h3-5,7H,6,18H2,1-2H3
InChIKeyMEINFWMGDLQTDJ-UHFFFAOYSA-N
XLogP3.26
TPSA69.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.36
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

N-(2-hydroxyethyl)-4-propan-2-ylsulfanyl-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxaline-8-carboxamide
CID 23380883
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-(2-methylpropylsulfanyl)-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxalin-7-yl]methanol
CID 23380837
3-[4-(4-fluorophenyl)sulfanyl-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]propan-1-ol
CID 23380750
4,4,4-trifluoro-3-[[1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]sulfanyl]butan-1-ol
CID 23380740
8-chloro-4-phenylsulfanyl-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxaline
CID 1486608
5-[[8-fluoro-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]sulfanyl]pentan-1-ol
CID 23380677
8-fluoro-N-propan-2-yl-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-amine
CID 13385802
4-phenylsulfanyl-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxaline-8-carboxylic acid
CID 23380767
4-chloro-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxaline-8-carboxylic acid
CID 23380673
[3-methyl-2-(2,2,2-trifluoroethoxymethyl)benzimidazol-5-yl]methanamine
CID 103213116

Frequently Asked Questions

What is the IUPAC name of [4-propan-2-ylsulfanyl-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]methanamine?
The IUPAC name of [4-propan-2-ylsulfanyl-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]methanamine (CID 23380875) is [4-propan-2-ylsulfanyl-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]methanamine.
What is the SMILES notation for [4-propan-2-ylsulfanyl-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]methanamine?
The canonical SMILES for [4-propan-2-ylsulfanyl-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]methanamine is CC(C)Sc1nc2ccc(CN)cc2n2c(C(F)(F)F)nnc12.
What is the InChIKey of [4-propan-2-ylsulfanyl-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]methanamine?
The InChIKey is MEINFWMGDLQTDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3N5S/c1-7(2)23-12-11-20-21-13(14(15,16)17)22(11)10-5-8(6-18)3-4-9(10)19-12/h3-5,7H,6,18H2,1-2H3.
What are the key properties of [4-propan-2-ylsulfanyl-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]methanamine?
[4-propan-2-ylsulfanyl-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]methanamine has a molecular weight of 341.36 g/mol, XLogP of 3.26, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-propan-2-ylsulfanyl-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]methanamine is sourced from PubChem (CID 23380875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).