5-butyl-8-fluoro-3-methylsulfanyl-[1,2,4]triazino[5,6-b]indole

C14H15FN4S — CID 2991146

IUPAC5-butyl-8-fluoro-3-methylsulfanyl-[1,2,4]triazino[5,6-b]indole
SMILESCCCCn1c2ccc(F)cc2c2nnc(SC)nc21
InChIInChI=1S/C14H15FN4S/c1-3-4-7-19-11-6-5-9(15)8-10(11)12-13(19)16-14(20-2)18-17-12/h5-6,8H,3-4,7H2,1-2H3
InChIKeyZTVNXFVKRVQRIZ-UHFFFAOYSA-N
MW290.37 g/mol
LogP3.64
Rot. Bonds4

About 5-butyl-8-fluoro-3-methylsulfanyl-[1,2,4]triazino[5,6-b]indole

5-butyl-8-fluoro-3-methylsulfanyl-[1,2,4]triazino[5,6-b]indole (PubChem CID 2991146) has the molecular formula C14H15FN4S and a molecular weight of 290.37 g/mol. Its IUPAC name is 5-butyl-8-fluoro-3-methylsulfanyl-[1,2,4]triazino[5,6-b]indole.

Molecular Properties

Compound Name5-butyl-8-fluoro-3-methylsulfanyl-[1,2,4]triazino[5,6-b]indole
PubChem CID2991146
Molecular FormulaC14H15FN4S
Molecular Weight290.37 g/mol
Exact Mass290.10
IUPAC Name5-butyl-8-fluoro-3-methylsulfanyl-[1,2,4]triazino[5,6-b]indole
SMILESCCCCn1c2ccc(F)cc2c2nnc(SC)nc21
InChIInChI=1S/C14H15FN4S/c1-3-4-7-19-11-6-5-9(15)8-10(11)12-13(19)16-14(20-2)18-17-12/h5-6,8H,3-4,7H2,1-2H3
InChIKeyZTVNXFVKRVQRIZ-UHFFFAOYSA-N
XLogP3.64
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.37
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-butyl-8-fluoro-3-methylsulfanyl-[1,2,4]triazino[5,6-b]indole?
The IUPAC name of 5-butyl-8-fluoro-3-methylsulfanyl-[1,2,4]triazino[5,6-b]indole (CID 2991146) is 5-butyl-8-fluoro-3-methylsulfanyl-[1,2,4]triazino[5,6-b]indole.
What is the SMILES notation for 5-butyl-8-fluoro-3-methylsulfanyl-[1,2,4]triazino[5,6-b]indole?
The canonical SMILES for 5-butyl-8-fluoro-3-methylsulfanyl-[1,2,4]triazino[5,6-b]indole is CCCCn1c2ccc(F)cc2c2nnc(SC)nc21.
What is the InChIKey of 5-butyl-8-fluoro-3-methylsulfanyl-[1,2,4]triazino[5,6-b]indole?
The InChIKey is ZTVNXFVKRVQRIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN4S/c1-3-4-7-19-11-6-5-9(15)8-10(11)12-13(19)16-14(20-2)18-17-12/h5-6,8H,3-4,7H2,1-2H3.
What are the key properties of 5-butyl-8-fluoro-3-methylsulfanyl-[1,2,4]triazino[5,6-b]indole?
5-butyl-8-fluoro-3-methylsulfanyl-[1,2,4]triazino[5,6-b]indole has a molecular weight of 290.37 g/mol, XLogP of 3.64, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-8-fluoro-3-methylsulfanyl-[1,2,4]triazino[5,6-b]indole is sourced from PubChem (CID 2991146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).