2-[(8-fluoro-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide

C16H12FN5O2S — CID 43813388

IUPAC2-[(8-fluoro-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide
SMILESO=C(CSc1nnc2c(n1)[nH]c1ccc(F)cc12)NCc1ccco1
InChIInChI=1S/C16H12FN5O2S/c17-9-3-4-12-11(6-9)14-15(19-12)20-16(22-21-14)25-8-13(23)18-7-10-2-1-5-24-10/h1-6H,7-8H2,(H,18,23)(H,19,20,22)
InChIKeyMARIUPCXCNEFIC-UHFFFAOYSA-N
MW357.37 g/mol
LogP2.65
Rot. Bonds5

About 2-[(8-fluoro-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide

2-[(8-fluoro-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide (PubChem CID 43813388) has the molecular formula C16H12FN5O2S and a molecular weight of 357.37 g/mol. Its IUPAC name is 2-[(8-fluoro-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[(8-fluoro-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide
PubChem CID43813388
Molecular FormulaC16H12FN5O2S
Molecular Weight357.37 g/mol
Exact Mass357.07
IUPAC Name2-[(8-fluoro-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide
SMILESO=C(CSc1nnc2c(n1)[nH]c1ccc(F)cc12)NCc1ccco1
InChIInChI=1S/C16H12FN5O2S/c17-9-3-4-12-11(6-9)14-15(19-12)20-16(22-21-14)25-8-13(23)18-7-10-2-1-5-24-10/h1-6H,7-8H2,(H,18,23)(H,19,20,22)
InChIKeyMARIUPCXCNEFIC-UHFFFAOYSA-N
XLogP2.65
TPSA96.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.37
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(8-fluoro-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide?
The IUPAC name of 2-[(8-fluoro-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide (CID 43813388) is 2-[(8-fluoro-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[(8-fluoro-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide?
The canonical SMILES for 2-[(8-fluoro-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide is O=C(CSc1nnc2c(n1)[nH]c1ccc(F)cc12)NCc1ccco1.
What is the InChIKey of 2-[(8-fluoro-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide?
The InChIKey is MARIUPCXCNEFIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FN5O2S/c17-9-3-4-12-11(6-9)14-15(19-12)20-16(22-21-14)25-8-13(23)18-7-10-2-1-5-24-10/h1-6H,7-8H2,(H,18,23)(H,19,20,22).
What are the key properties of 2-[(8-fluoro-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide?
2-[(8-fluoro-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide has a molecular weight of 357.37 g/mol, XLogP of 2.65, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(8-fluoro-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide is sourced from PubChem (CID 43813388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).