(5,5-dioxo-1,5,2-oxathiazepan-2-yl)-[2-(4-fluorophenyl)triazol-4-yl]methanone

C13H13FN4O4S — CID 155955331

IUPAC(5,5-dioxo-1,5,2-oxathiazepan-2-yl)-[2-(4-fluorophenyl)triazol-4-yl]methanone
SMILESO=C(c1cnn(-c2ccc(F)cc2)n1)N1CCS(=O)(=O)CCO1
InChIInChI=1S/C13H13FN4O4S/c14-10-1-3-11(4-2-10)18-15-9-12(16-18)13(19)17-5-7-23(20,21)8-6-22-17/h1-4,9H,5-8H2
InChIKeyGOPPVHSAIOSWJB-UHFFFAOYSA-N
MW340.34 g/mol
LogP0.21
Rot. Bonds2

About (5,5-dioxo-1,5,2-oxathiazepan-2-yl)-[2-(4-fluorophenyl)triazol-4-yl]methanone

(5,5-dioxo-1,5,2-oxathiazepan-2-yl)-[2-(4-fluorophenyl)triazol-4-yl]methanone (PubChem CID 155955331) has the molecular formula C13H13FN4O4S and a molecular weight of 340.34 g/mol. Its IUPAC name is (5,5-dioxo-1,5,2-oxathiazepan-2-yl)-[2-(4-fluorophenyl)triazol-4-yl]methanone.

Molecular Properties

Compound Name(5,5-dioxo-1,5,2-oxathiazepan-2-yl)-[2-(4-fluorophenyl)triazol-4-yl]methanone
PubChem CID155955331
Molecular FormulaC13H13FN4O4S
Molecular Weight340.34 g/mol
Exact Mass340.06
IUPAC Name(5,5-dioxo-1,5,2-oxathiazepan-2-yl)-[2-(4-fluorophenyl)triazol-4-yl]methanone
SMILESO=C(c1cnn(-c2ccc(F)cc2)n1)N1CCS(=O)(=O)CCO1
InChIInChI=1S/C13H13FN4O4S/c14-10-1-3-11(4-2-10)18-15-9-12(16-18)13(19)17-5-7-23(20,21)8-6-22-17/h1-4,9H,5-8H2
InChIKeyGOPPVHSAIOSWJB-UHFFFAOYSA-N
XLogP0.21
TPSA94.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.34
LogP ≤ 50.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(4-fluorophenyl)triazol-4-yl]-(4-hydroxypiperidin-1-yl)methanone
CID 111435926
[2-(4-fluorophenyl)triazol-4-yl]-(1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)methanone
CID 167800534
[(2S)-2-(aminomethyl)piperidin-1-yl]-[2-(4-fluorophenyl)triazol-4-yl]methanone
CID 124573478
[2-(4-fluorophenyl)morpholin-4-yl]-(2-phenyltriazol-4-yl)methanone
CID 134044299
[2-(4-fluorophenyl)triazol-4-yl]-[4-(1-hydroxyethyl)piperidin-1-yl]methanone
CID 111435990
[2-(4-fluorophenyl)triazol-4-yl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 119650333
1-[2-(4-fluorophenyl)triazole-4-carbonyl]-6-methylpiperidine-3-carboxylic acid
CID 122113522
[2-(4-fluorophenyl)triazol-4-yl]-[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]methanone
CID 128982591
[2-(4-fluorophenyl)triazol-4-yl]-[2-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 120734530
ethyl 2-(4-fluorophenyl)triazole-4-carboxylate;2-(4-fluorophenyl)triazole-4-carboxylic acid
CID 175783464
2-(4-fluorophenyl)-N-methylsulfonyltriazole-4-carboxamide
CID 146154734
2-(4-fluorophenyl)-N-[(1-hydroxycyclohexyl)methyl]triazole-4-carboxamide
CID 111485653

Frequently Asked Questions

What is the IUPAC name of (5,5-dioxo-1,5,2-oxathiazepan-2-yl)-[2-(4-fluorophenyl)triazol-4-yl]methanone?
The IUPAC name of (5,5-dioxo-1,5,2-oxathiazepan-2-yl)-[2-(4-fluorophenyl)triazol-4-yl]methanone (CID 155955331) is (5,5-dioxo-1,5,2-oxathiazepan-2-yl)-[2-(4-fluorophenyl)triazol-4-yl]methanone.
What is the SMILES notation for (5,5-dioxo-1,5,2-oxathiazepan-2-yl)-[2-(4-fluorophenyl)triazol-4-yl]methanone?
The canonical SMILES for (5,5-dioxo-1,5,2-oxathiazepan-2-yl)-[2-(4-fluorophenyl)triazol-4-yl]methanone is O=C(c1cnn(-c2ccc(F)cc2)n1)N1CCS(=O)(=O)CCO1.
What is the InChIKey of (5,5-dioxo-1,5,2-oxathiazepan-2-yl)-[2-(4-fluorophenyl)triazol-4-yl]methanone?
The InChIKey is GOPPVHSAIOSWJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN4O4S/c14-10-1-3-11(4-2-10)18-15-9-12(16-18)13(19)17-5-7-23(20,21)8-6-22-17/h1-4,9H,5-8H2.
What are the key properties of (5,5-dioxo-1,5,2-oxathiazepan-2-yl)-[2-(4-fluorophenyl)triazol-4-yl]methanone?
(5,5-dioxo-1,5,2-oxathiazepan-2-yl)-[2-(4-fluorophenyl)triazol-4-yl]methanone has a molecular weight of 340.34 g/mol, XLogP of 0.21, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5,5-dioxo-1,5,2-oxathiazepan-2-yl)-[2-(4-fluorophenyl)triazol-4-yl]methanone is sourced from PubChem (CID 155955331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).