4-[[5-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-yl]sulfanyl]butan-1-ol

C11H13F3N4OS — CID 23380612

IUPAC4-[[5-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-yl]sulfanyl]butan-1-ol
SMILESCc1cnc(SCCCCO)c2nnc(C(F)(F)F)n12
InChIInChI=1S/C11H13F3N4OS/c1-7-6-15-9(20-5-3-2-4-19)8-16-17-10(18(7)8)11(12,13)14/h6,19H,2-5H2,1H3
InChIKeyWNTNTRDSFGDYFP-UHFFFAOYSA-N
MW306.31 g/mol
LogP2.32
Rot. Bonds5

About 4-[[5-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-yl]sulfanyl]butan-1-ol

4-[[5-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-yl]sulfanyl]butan-1-ol (PubChem CID 23380612) has the molecular formula C11H13F3N4OS and a molecular weight of 306.31 g/mol. Its IUPAC name is 4-[[5-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-yl]sulfanyl]butan-1-ol.

Molecular Properties

Compound Name4-[[5-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-yl]sulfanyl]butan-1-ol
PubChem CID23380612
Molecular FormulaC11H13F3N4OS
Molecular Weight306.31 g/mol
Exact Mass306.08
IUPAC Name4-[[5-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-yl]sulfanyl]butan-1-ol
SMILESCc1cnc(SCCCCO)c2nnc(C(F)(F)F)n12
InChIInChI=1S/C11H13F3N4OS/c1-7-6-15-9(20-5-3-2-4-19)8-16-17-10(18(7)8)11(12,13)14/h6,19H,2-5H2,1H3
InChIKeyWNTNTRDSFGDYFP-UHFFFAOYSA-N
XLogP2.32
TPSA63.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.31
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[[5-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-yl]sulfanyl]butan-1-ol with MolForge

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Related Compounds

5-[[8-fluoro-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]sulfanyl]pentan-1-ol
CID 23380677
8-(2-methylpropylsulfanyl)-5-(phenoxymethyl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazine
CID 23380632
3-[[5-(hydroxymethyl)-3-methyl-2-pyridinyl]sulfanyl]propan-1-ol
CID 80651203
3-[4-(2-methylpropylsulfanyl)-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]propan-1-ol
CID 23380818
3-[(5-amino-3-bromo-4-methyl-2-pyridinyl)sulfanyl]propan-1-ol
CID 104507687
8-(3-prop-2-enylsulfanylpropylsulfanyl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazine
CID 23380615
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
5-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]pentan-1-ol
CID 110922475
4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-propylbutan-1-amine
CID 62578664
3-[4-(4-fluorophenyl)sulfanyl-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]propan-1-ol
CID 23380750
3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-ol
CID 60626166

Frequently Asked Questions

What is the IUPAC name of 4-[[5-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-yl]sulfanyl]butan-1-ol?
The IUPAC name of 4-[[5-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-yl]sulfanyl]butan-1-ol (CID 23380612) is 4-[[5-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-yl]sulfanyl]butan-1-ol.
What is the SMILES notation for 4-[[5-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-yl]sulfanyl]butan-1-ol?
The canonical SMILES for 4-[[5-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-yl]sulfanyl]butan-1-ol is Cc1cnc(SCCCCO)c2nnc(C(F)(F)F)n12.
What is the InChIKey of 4-[[5-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-yl]sulfanyl]butan-1-ol?
The InChIKey is WNTNTRDSFGDYFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N4OS/c1-7-6-15-9(20-5-3-2-4-19)8-16-17-10(18(7)8)11(12,13)14/h6,19H,2-5H2,1H3.
What are the key properties of 4-[[5-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-yl]sulfanyl]butan-1-ol?
4-[[5-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-yl]sulfanyl]butan-1-ol has a molecular weight of 306.31 g/mol, XLogP of 2.32, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-yl]sulfanyl]butan-1-ol is sourced from PubChem (CID 23380612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).