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

C17H14FN5O2S — CID 43813410

IUPAC2-[(8-fluoro-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide
SMILESCn1c2ccc(F)cc2c2nnc(SCC(=O)NCc3ccco3)nc21
InChIInChI=1S/C17H14FN5O2S/c1-23-13-5-4-10(18)7-12(13)15-16(23)20-17(22-21-15)26-9-14(24)19-8-11-3-2-6-25-11/h2-7H,8-9H2,1H3,(H,19,24)
InChIKeySZKTYELSWTYWFD-UHFFFAOYSA-N
MW371.40 g/mol
LogP2.66
Rot. Bonds5

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

2-[(8-fluoro-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide (PubChem CID 43813410) has the molecular formula C17H14FN5O2S and a molecular weight of 371.40 g/mol. Its IUPAC name is 2-[(8-fluoro-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[(8-fluoro-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide
PubChem CID43813410
Molecular FormulaC17H14FN5O2S
Molecular Weight371.40 g/mol
Exact Mass371.09
IUPAC Name2-[(8-fluoro-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide
SMILESCn1c2ccc(F)cc2c2nnc(SCC(=O)NCc3ccco3)nc21
InChIInChI=1S/C17H14FN5O2S/c1-23-13-5-4-10(18)7-12(13)15-16(23)20-17(22-21-15)26-9-14(24)19-8-11-3-2-6-25-11/h2-7H,8-9H2,1H3,(H,19,24)
InChIKeySZKTYELSWTYWFD-UHFFFAOYSA-N
XLogP2.66
TPSA85.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.40
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(8-fluoro-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide?
The IUPAC name of 2-[(8-fluoro-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide (CID 43813410) is 2-[(8-fluoro-5-methyl-[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-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide?
The canonical SMILES for 2-[(8-fluoro-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide is Cn1c2ccc(F)cc2c2nnc(SCC(=O)NCc3ccco3)nc21.
What is the InChIKey of 2-[(8-fluoro-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide?
The InChIKey is SZKTYELSWTYWFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FN5O2S/c1-23-13-5-4-10(18)7-12(13)15-16(23)20-17(22-21-15)26-9-14(24)19-8-11-3-2-6-25-11/h2-7H,8-9H2,1H3,(H,19,24).
What are the key properties of 2-[(8-fluoro-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide?
2-[(8-fluoro-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide has a molecular weight of 371.40 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(8-fluoro-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide is sourced from PubChem (CID 43813410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).