3-[(4-fluorophenyl)methylsulfanyl]-8-methoxy-5H-[1,2,4]triazino[5,6-b]indole

C17H13FN4OS — CID 6401567

IUPAC3-[(4-fluorophenyl)methylsulfanyl]-8-methoxy-5H-[1,2,4]triazino[5,6-b]indole
SMILESCOc1ccc2[nH]c3nc(SCc4ccc(F)cc4)nnc3c2c1
InChIInChI=1S/C17H13FN4OS/c1-23-12-6-7-14-13(8-12)15-16(19-14)20-17(22-21-15)24-9-10-2-4-11(18)5-3-10/h2-8H,9H2,1H3,(H,19,20,22)
InChIKeyGPCBQDZZXRNGEL-UHFFFAOYSA-N
MW340.38 g/mol
LogP3.95
Rot. Bonds4

About 3-[(4-fluorophenyl)methylsulfanyl]-8-methoxy-5H-[1,2,4]triazino[5,6-b]indole

3-[(4-fluorophenyl)methylsulfanyl]-8-methoxy-5H-[1,2,4]triazino[5,6-b]indole (PubChem CID 6401567) has the molecular formula C17H13FN4OS and a molecular weight of 340.38 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)methylsulfanyl]-8-methoxy-5H-[1,2,4]triazino[5,6-b]indole.

Molecular Properties

Compound Name3-[(4-fluorophenyl)methylsulfanyl]-8-methoxy-5H-[1,2,4]triazino[5,6-b]indole
PubChem CID6401567
Molecular FormulaC17H13FN4OS
Molecular Weight340.38 g/mol
Exact Mass340.08
IUPAC Name3-[(4-fluorophenyl)methylsulfanyl]-8-methoxy-5H-[1,2,4]triazino[5,6-b]indole
SMILESCOc1ccc2[nH]c3nc(SCc4ccc(F)cc4)nnc3c2c1
InChIInChI=1S/C17H13FN4OS/c1-23-12-6-7-14-13(8-12)15-16(19-14)20-17(22-21-15)24-9-10-2-4-11(18)5-3-10/h2-8H,9H2,1H3,(H,19,20,22)
InChIKeyGPCBQDZZXRNGEL-UHFFFAOYSA-N
XLogP3.95
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanylmethyl)benzoate
CID 5292677
2-[(8-methoxy-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)acetamide
CID 44753346
2-[(8-ethyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide
CID 43813254
3-fluoro-6-methoxy-9H-carbazole
CID 171714917
2-[(8-methoxy-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 6403093
3-(1,3-dioxolan-2-ylmethylsulfanyl)-8-ethoxy-5H-[1,2,4]triazino[5,6-b]indole
CID 23800643
1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-[(8-fluoro-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]ethanone
CID 6404447
3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-8-methyl-5H-[1,2,4]triazino[5,6-b]indole
CID 19209164
2-[(8-fluoro-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-[(2R)-2-methylpiperidin-1-yl]ethanone
CID 51552849
1-fluoro-4-[(4-methoxyphenyl)methylsulfanylmethyl]benzene
CID 59882027
2-fluoro-N-(8-methoxy-5H-[1,2,4]triazino[5,6-b]indol-3-yl)benzamide
CID 6417049
3-[(4-fluorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-1H-1,2,4-triazole
CID 972683

Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorophenyl)methylsulfanyl]-8-methoxy-5H-[1,2,4]triazino[5,6-b]indole?
The IUPAC name of 3-[(4-fluorophenyl)methylsulfanyl]-8-methoxy-5H-[1,2,4]triazino[5,6-b]indole (CID 6401567) is 3-[(4-fluorophenyl)methylsulfanyl]-8-methoxy-5H-[1,2,4]triazino[5,6-b]indole.
What is the SMILES notation for 3-[(4-fluorophenyl)methylsulfanyl]-8-methoxy-5H-[1,2,4]triazino[5,6-b]indole?
The canonical SMILES for 3-[(4-fluorophenyl)methylsulfanyl]-8-methoxy-5H-[1,2,4]triazino[5,6-b]indole is COc1ccc2[nH]c3nc(SCc4ccc(F)cc4)nnc3c2c1.
What is the InChIKey of 3-[(4-fluorophenyl)methylsulfanyl]-8-methoxy-5H-[1,2,4]triazino[5,6-b]indole?
The InChIKey is GPCBQDZZXRNGEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FN4OS/c1-23-12-6-7-14-13(8-12)15-16(19-14)20-17(22-21-15)24-9-10-2-4-11(18)5-3-10/h2-8H,9H2,1H3,(H,19,20,22).
What are the key properties of 3-[(4-fluorophenyl)methylsulfanyl]-8-methoxy-5H-[1,2,4]triazino[5,6-b]indole?
3-[(4-fluorophenyl)methylsulfanyl]-8-methoxy-5H-[1,2,4]triazino[5,6-b]indole has a molecular weight of 340.38 g/mol, XLogP of 3.95, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorophenyl)methylsulfanyl]-8-methoxy-5H-[1,2,4]triazino[5,6-b]indole is sourced from PubChem (CID 6401567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).