2-(3-sulfanylidene-2H-[1,2,4]triazino[5,6-b]indol-5-yl)acetic acid

C11H8N4O2S — CID 685919

IUPAC2-(3-sulfanylidene-2H-[1,2,4]triazino[5,6-b]indol-5-yl)acetic acid
SMILESO=C(O)Cn1c2ccccc2c2n[nH]c(=S)nc21
InChIInChI=1S/C11H8N4O2S/c16-8(17)5-15-7-4-2-1-3-6(7)9-10(15)12-11(18)14-13-9/h1-4H,5H2,(H,16,17)(H,12,14,18)
InChIKeyLCMDWJXBUZDEKA-UHFFFAOYSA-N
MW260.28 g/mol
LogP1.73
Rot. Bonds2

About 2-(3-sulfanylidene-2H-[1,2,4]triazino[5,6-b]indol-5-yl)acetic acid

2-(3-sulfanylidene-2H-[1,2,4]triazino[5,6-b]indol-5-yl)acetic acid (PubChem CID 685919) has the molecular formula C11H8N4O2S and a molecular weight of 260.28 g/mol. Its IUPAC name is 2-(3-sulfanylidene-2H-[1,2,4]triazino[5,6-b]indol-5-yl)acetic acid.

Molecular Properties

Compound Name2-(3-sulfanylidene-2H-[1,2,4]triazino[5,6-b]indol-5-yl)acetic acid
PubChem CID685919
Molecular FormulaC11H8N4O2S
Molecular Weight260.28 g/mol
Exact Mass260.04
IUPAC Name2-(3-sulfanylidene-2H-[1,2,4]triazino[5,6-b]indol-5-yl)acetic acid
SMILESO=C(O)Cn1c2ccccc2c2n[nH]c(=S)nc21
InChIInChI=1S/C11H8N4O2S/c16-8(17)5-15-7-4-2-1-3-6(7)9-10(15)12-11(18)14-13-9/h1-4H,5H2,(H,16,17)(H,12,14,18)
InChIKeyLCMDWJXBUZDEKA-UHFFFAOYSA-N
XLogP1.73
TPSA83.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.28
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5-Methyl-5H-as-triazino(5,6-b)indole-3-thiol
CID 685094
5-ethyl-8-methyl-2H-[1,2,4]triazino[5,6-b]indole-3-thione
CID 718205
5-Methyl-5H-[1,2,4]triazino[5,6-b]indol-3-ol
CID 776913
5-Allyl-5H-[1,2,4]triazino[5,6-b]indole-3-thiol
CID 685093
2,5-Dihydro-5-(2-phenylethyl)-3H-1,2,4-triazino[5,6-b]indole-3-thione
CID 700555
9-(2-Diethylamino-ethyl)-9H-1,3,4,9-tetraaza-fluorene-2-thiol
CID 937851
8-Methyl-5-propyl-5H-[1,2,4]triazino[5,6-b]indole-3-thiol
CID 941411
5-ethyl-5H-[1,2,4]triazino[5,6-b]indole-3-thiol
CID 752131
5-benzyl-5H-[1,2,4]triazino[5,6-b]indole-3-thiol
CID 695347
2,5-Dihydro-5-propyl-3H-1,2,4-triazino[5,6-b]indole-3-thione
CID 694569
2-(3-oxo-2H-[1,2,4]triazino[5,6-b]indol-5-yl)acetic acid
CID 154732246
2-[2-(Methoxymethyl)-3-oxo-[1,2,4]triazino[5,6-b]indol-5-yl]acetic acid
CID 155529294

Frequently Asked Questions

What is the IUPAC name of 2-(3-sulfanylidene-2H-[1,2,4]triazino[5,6-b]indol-5-yl)acetic acid?
The IUPAC name of 2-(3-sulfanylidene-2H-[1,2,4]triazino[5,6-b]indol-5-yl)acetic acid (CID 685919) is 2-(3-sulfanylidene-2H-[1,2,4]triazino[5,6-b]indol-5-yl)acetic acid.
What is the SMILES notation for 2-(3-sulfanylidene-2H-[1,2,4]triazino[5,6-b]indol-5-yl)acetic acid?
The canonical SMILES for 2-(3-sulfanylidene-2H-[1,2,4]triazino[5,6-b]indol-5-yl)acetic acid is O=C(O)Cn1c2ccccc2c2n[nH]c(=S)nc21.
What is the InChIKey of 2-(3-sulfanylidene-2H-[1,2,4]triazino[5,6-b]indol-5-yl)acetic acid?
The InChIKey is LCMDWJXBUZDEKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N4O2S/c16-8(17)5-15-7-4-2-1-3-6(7)9-10(15)12-11(18)14-13-9/h1-4H,5H2,(H,16,17)(H,12,14,18).
What are the key properties of 2-(3-sulfanylidene-2H-[1,2,4]triazino[5,6-b]indol-5-yl)acetic acid?
2-(3-sulfanylidene-2H-[1,2,4]triazino[5,6-b]indol-5-yl)acetic acid has a molecular weight of 260.28 g/mol, XLogP of 1.73, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-sulfanylidene-2H-[1,2,4]triazino[5,6-b]indol-5-yl)acetic acid is sourced from PubChem (CID 685919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).