2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanylmethyl)benzoic acid

C17H12N4O2S — CID 6409200

IUPAC2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanylmethyl)benzoic acid
SMILESO=C(O)c1ccccc1CSc1nnc2c(n1)[nH]c1ccccc12
InChIInChI=1S/C17H12N4O2S/c22-16(23)11-6-2-1-5-10(11)9-24-17-19-15-14(20-21-17)12-7-3-4-8-13(12)18-15/h1-8H,9H2,(H,22,23)(H,18,19,21)
InChIKeyYZEFFOWYQZFGPS-UHFFFAOYSA-N
MW336.38 g/mol
LogP3.50
Rot. Bonds4

About 2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanylmethyl)benzoic acid

2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanylmethyl)benzoic acid (PubChem CID 6409200) has the molecular formula C17H12N4O2S and a molecular weight of 336.38 g/mol. Its IUPAC name is 2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanylmethyl)benzoic acid.

Molecular Properties

Compound Name2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanylmethyl)benzoic acid
PubChem CID6409200
Molecular FormulaC17H12N4O2S
Molecular Weight336.38 g/mol
Exact Mass336.07
IUPAC Name2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanylmethyl)benzoic acid
SMILESO=C(O)c1ccccc1CSc1nnc2c(n1)[nH]c1ccccc12
InChIInChI=1S/C17H12N4O2S/c22-16(23)11-6-2-1-5-10(11)9-24-17-19-15-14(20-21-17)12-7-3-4-8-13(12)18-15/h1-8H,9H2,(H,22,23)(H,18,19,21)
InChIKeyYZEFFOWYQZFGPS-UHFFFAOYSA-N
XLogP3.50
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.38
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanylmethyl)benzoic acid?
The IUPAC name of 2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanylmethyl)benzoic acid (CID 6409200) is 2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanylmethyl)benzoic acid.
What is the SMILES notation for 2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanylmethyl)benzoic acid?
The canonical SMILES for 2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanylmethyl)benzoic acid is O=C(O)c1ccccc1CSc1nnc2c(n1)[nH]c1ccccc12.
What is the InChIKey of 2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanylmethyl)benzoic acid?
The InChIKey is YZEFFOWYQZFGPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N4O2S/c22-16(23)11-6-2-1-5-10(11)9-24-17-19-15-14(20-21-17)12-7-3-4-8-13(12)18-15/h1-8H,9H2,(H,22,23)(H,18,19,21).
What are the key properties of 2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanylmethyl)benzoic acid?
2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanylmethyl)benzoic acid has a molecular weight of 336.38 g/mol, XLogP of 3.50, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanylmethyl)benzoic acid is sourced from PubChem (CID 6409200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).