9,10,10-trioxo-N-(1H-1,2,4-triazol-5-yl)thioxanthene-3-carboxamide

C16H10N4O4S — CID 2306951

IUPAC9,10,10-trioxo-N-(1H-1,2,4-triazol-5-yl)thioxanthene-3-carboxamide
SMILESO=C(Nc1ncn[nH]1)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O
InChIInChI=1S/C16H10N4O4S/c21-14-10-3-1-2-4-12(10)25(23,24)13-7-9(5-6-11(13)14)15(22)19-16-17-8-18-20-16/h1-8H,(H2,17,18,19,20,22)
InChIKeyGWMFBPFDMQQTHL-UHFFFAOYSA-N
MW354.35 g/mol
LogP1.43
Rot. Bonds2

About 9,10,10-trioxo-N-(1H-1,2,4-triazol-5-yl)thioxanthene-3-carboxamide

9,10,10-trioxo-N-(1H-1,2,4-triazol-5-yl)thioxanthene-3-carboxamide (PubChem CID 2306951) has the molecular formula C16H10N4O4S and a molecular weight of 354.35 g/mol. Its IUPAC name is 9,10,10-trioxo-N-(1H-1,2,4-triazol-5-yl)thioxanthene-3-carboxamide.

Molecular Properties

Compound Name9,10,10-trioxo-N-(1H-1,2,4-triazol-5-yl)thioxanthene-3-carboxamide
PubChem CID2306951
Molecular FormulaC16H10N4O4S
Molecular Weight354.35 g/mol
Exact Mass354.04
IUPAC Name9,10,10-trioxo-N-(1H-1,2,4-triazol-5-yl)thioxanthene-3-carboxamide
SMILESO=C(Nc1ncn[nH]1)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O
InChIInChI=1S/C16H10N4O4S/c21-14-10-3-1-2-4-12(10)25(23,24)13-7-9(5-6-11(13)14)15(22)19-16-17-8-18-20-16/h1-8H,(H2,17,18,19,20,22)
InChIKeyGWMFBPFDMQQTHL-UHFFFAOYSA-N
XLogP1.43
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.35
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

9,10,10-trioxo-N-pyridin-2-ylthioxanthene-3-carboxamide
CID 2331607
N-(4-acetylphenyl)-9,10,10-trioxothioxanthene-3-carboxamide
CID 7945387
N-cyclopentyl-9,10,10-trioxothioxanthene-3-carboxamide
CID 7962238
N-cycloheptyl-9,10,10-trioxothioxanthene-3-carboxamide
CID 2409921
N-[2-(1,3-benzothiazol-2-yl)phenyl]-9,10,10-trioxothioxanthene-3-carboxamide
CID 26181584
N-(2-bromoprop-2-enyl)-9,10,10-trioxothioxanthene-3-carboxamide
CID 51126376
9,10,10-trioxo-N-(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)thioxanthene-3-carboxamide
CID 166227055
4-methoxy-3-phenyl-N-(1H-1,2,4-triazol-5-yl)benzamide
CID 49380377
N-hexyl-9,10,10-trioxothioxanthene-3-carboxamide
CID 8886288
N-(2-cyclobutyl-3H-benzimidazol-5-yl)-9,10,10-trioxothioxanthene-3-carboxamide
CID 154834472
(2-methoxy-2-oxoethyl) 9,10,10-trioxothioxanthene-3-carboxylate
CID 16568626
N-(4-methoxy-2-nitrophenyl)-9,10,10-trioxothioxanthene-3-carboxamide
CID 16740302

Frequently Asked Questions

What is the IUPAC name of 9,10,10-trioxo-N-(1H-1,2,4-triazol-5-yl)thioxanthene-3-carboxamide?
The IUPAC name of 9,10,10-trioxo-N-(1H-1,2,4-triazol-5-yl)thioxanthene-3-carboxamide (CID 2306951) is 9,10,10-trioxo-N-(1H-1,2,4-triazol-5-yl)thioxanthene-3-carboxamide.
What is the SMILES notation for 9,10,10-trioxo-N-(1H-1,2,4-triazol-5-yl)thioxanthene-3-carboxamide?
The canonical SMILES for 9,10,10-trioxo-N-(1H-1,2,4-triazol-5-yl)thioxanthene-3-carboxamide is O=C(Nc1ncn[nH]1)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O.
What is the InChIKey of 9,10,10-trioxo-N-(1H-1,2,4-triazol-5-yl)thioxanthene-3-carboxamide?
The InChIKey is GWMFBPFDMQQTHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10N4O4S/c21-14-10-3-1-2-4-12(10)25(23,24)13-7-9(5-6-11(13)14)15(22)19-16-17-8-18-20-16/h1-8H,(H2,17,18,19,20,22).
What are the key properties of 9,10,10-trioxo-N-(1H-1,2,4-triazol-5-yl)thioxanthene-3-carboxamide?
9,10,10-trioxo-N-(1H-1,2,4-triazol-5-yl)thioxanthene-3-carboxamide has a molecular weight of 354.35 g/mol, XLogP of 1.43, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9,10,10-trioxo-N-(1H-1,2,4-triazol-5-yl)thioxanthene-3-carboxamide is sourced from PubChem (CID 2306951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).