1-[(3R,4S)-4-ethoxyoxolan-3-yl]-4-[(4-fluorosulfonyloxyphenyl)carbamoyl]triazole

C15H17FN4O6S — CID 166419498

IUPAC1-[(3R,4S)-4-ethoxyoxolan-3-yl]-4-[(4-fluorosulfonyloxyphenyl)carbamoyl]triazole
SMILESCCO[C@@H]1COC[C@H]1n1cc(C(=O)Nc2ccc(OS(=O)(=O)F)cc2)nn1
InChIInChI=1S/C15H17FN4O6S/c1-2-25-14-9-24-8-13(14)20-7-12(18-19-20)15(21)17-10-3-5-11(6-4-10)26-27(16,22)23/h3-7,13-14H,2,8-9H2,1H3,(H,17,21)/t13-,14-/m1/s1
InChIKeyMOHWJOBNCVFJGJ-ZIAGYGMSSA-N
MW400.39 g/mol
LogP1.10
Rot. Bonds7

About 1-[(3R,4S)-4-ethoxyoxolan-3-yl]-4-[(4-fluorosulfonyloxyphenyl)carbamoyl]triazole

1-[(3R,4S)-4-ethoxyoxolan-3-yl]-4-[(4-fluorosulfonyloxyphenyl)carbamoyl]triazole (PubChem CID 166419498) has the molecular formula C15H17FN4O6S and a molecular weight of 400.39 g/mol. Its IUPAC name is 1-[(3R,4S)-4-ethoxyoxolan-3-yl]-4-[(4-fluorosulfonyloxyphenyl)carbamoyl]triazole.

Molecular Properties

Compound Name1-[(3R,4S)-4-ethoxyoxolan-3-yl]-4-[(4-fluorosulfonyloxyphenyl)carbamoyl]triazole
PubChem CID166419498
Molecular FormulaC15H17FN4O6S
Molecular Weight400.39 g/mol
Exact Mass400.09
IUPAC Name1-[(3R,4S)-4-ethoxyoxolan-3-yl]-4-[(4-fluorosulfonyloxyphenyl)carbamoyl]triazole
SMILESCCO[C@@H]1COC[C@H]1n1cc(C(=O)Nc2ccc(OS(=O)(=O)F)cc2)nn1
InChIInChI=1S/C15H17FN4O6S/c1-2-25-14-9-24-8-13(14)20-7-12(18-19-20)15(21)17-10-3-5-11(6-4-10)26-27(16,22)23/h3-7,13-14H,2,8-9H2,1H3,(H,17,21)/t13-,14-/m1/s1
InChIKeyMOHWJOBNCVFJGJ-ZIAGYGMSSA-N
XLogP1.10
TPSA121.64 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.39
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

1-[(3R,4R)-4-methoxyoxolan-3-yl]triazole-4-carboxamide
CID 124708687
1-(azetidin-3-yl)-N-(4-methoxyphenyl)triazole-4-carboxamide
CID 79316576
N-[2-(4-ethoxyanilino)-2-oxoethyl]-1-piperidin-4-yltriazole-4-carboxamide
CID 119752139
ethyl 4-[(1-piperidin-4-yltriazole-4-carbonyl)amino]benzoate;hydrochloride
CID 119672434
N-(4-ethoxy-3-methoxyphenyl)-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119688375
1-piperidin-4-yl-N-[4-(2,2,2-trifluoroethoxy)phenyl]triazole-4-carboxamide
CID 119698612
1-piperidin-4-yl-N-[4-(2,2,2-trifluoroethoxy)phenyl]triazole-4-carboxamide;hydrochloride
CID 119698611
1-piperidin-4-yl-N-[4-(propylsulfonylamino)phenyl]triazole-4-carboxamide;hydrochloride
CID 119754212
(1R,5S)-N-(4-ethoxyphenyl)-3-oxa-8-azabicyclo[3.2.1]octane-8-carboxamide
CID 95986000
N-[4-(2-hydroxycyclohexyl)oxyphenyl]-1-piperidin-4-yltriazole-4-carboxamide
CID 119793747
1-piperidin-4-yl-N-(4-pyridin-4-yloxyphenyl)triazole-4-carboxamide
CID 119867835
methyl 1-[(3R,3aR,6S,6aS)-3-[(4-acetamidophenyl)sulfonylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]triazole-4-carboxylate
CID 163161208

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4S)-4-ethoxyoxolan-3-yl]-4-[(4-fluorosulfonyloxyphenyl)carbamoyl]triazole?
The IUPAC name of 1-[(3R,4S)-4-ethoxyoxolan-3-yl]-4-[(4-fluorosulfonyloxyphenyl)carbamoyl]triazole (CID 166419498) is 1-[(3R,4S)-4-ethoxyoxolan-3-yl]-4-[(4-fluorosulfonyloxyphenyl)carbamoyl]triazole.
What is the SMILES notation for 1-[(3R,4S)-4-ethoxyoxolan-3-yl]-4-[(4-fluorosulfonyloxyphenyl)carbamoyl]triazole?
The canonical SMILES for 1-[(3R,4S)-4-ethoxyoxolan-3-yl]-4-[(4-fluorosulfonyloxyphenyl)carbamoyl]triazole is CCO[C@@H]1COC[C@H]1n1cc(C(=O)Nc2ccc(OS(=O)(=O)F)cc2)nn1.
What is the InChIKey of 1-[(3R,4S)-4-ethoxyoxolan-3-yl]-4-[(4-fluorosulfonyloxyphenyl)carbamoyl]triazole?
The InChIKey is MOHWJOBNCVFJGJ-ZIAGYGMSSA-N. The full InChI is InChI=1S/C15H17FN4O6S/c1-2-25-14-9-24-8-13(14)20-7-12(18-19-20)15(21)17-10-3-5-11(6-4-10)26-27(16,22)23/h3-7,13-14H,2,8-9H2,1H3,(H,17,21)/t13-,14-/m1/s1.
What are the key properties of 1-[(3R,4S)-4-ethoxyoxolan-3-yl]-4-[(4-fluorosulfonyloxyphenyl)carbamoyl]triazole?
1-[(3R,4S)-4-ethoxyoxolan-3-yl]-4-[(4-fluorosulfonyloxyphenyl)carbamoyl]triazole has a molecular weight of 400.39 g/mol, XLogP of 1.10, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4S)-4-ethoxyoxolan-3-yl]-4-[(4-fluorosulfonyloxyphenyl)carbamoyl]triazole is sourced from PubChem (CID 166419498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).