(6S)-6-(4-fluorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxylic acid

C12H10FN3O3 — CID 125127044

IUPAC(6S)-6-(4-fluorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxylic acid
SMILESO=C(O)c1nnn2c1CO[C@@H](c1ccc(F)cc1)C2
InChIInChI=1S/C12H10FN3O3/c13-8-3-1-7(2-4-8)10-5-16-9(6-19-10)11(12(17)18)14-15-16/h1-4,10H,5-6H2,(H,17,18)/t10-/m1/s1
InChIKeyKLBJVHCQRGDSSW-SNVBAGLBSA-N
MW263.23 g/mol
LogP1.39
Rot. Bonds2

About (6S)-6-(4-fluorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxylic acid

(6S)-6-(4-fluorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxylic acid (PubChem CID 125127044) has the molecular formula C12H10FN3O3 and a molecular weight of 263.23 g/mol. Its IUPAC name is (6S)-6-(4-fluorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxylic acid.

Molecular Properties

Compound Name(6S)-6-(4-fluorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxylic acid
PubChem CID125127044
Molecular FormulaC12H10FN3O3
Molecular Weight263.23 g/mol
Exact Mass263.07
IUPAC Name(6S)-6-(4-fluorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxylic acid
SMILESO=C(O)c1nnn2c1CO[C@@H](c1ccc(F)cc1)C2
InChIInChI=1S/C12H10FN3O3/c13-8-3-1-7(2-4-8)10-5-16-9(6-19-10)11(12(17)18)14-15-16/h1-4,10H,5-6H2,(H,17,18)/t10-/m1/s1
InChIKeyKLBJVHCQRGDSSW-SNVBAGLBSA-N
XLogP1.39
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.23
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(6R)-N,6-bis(4-fluorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxamide
CID 125127408
N-[(4-fluorophenyl)methyl]-6-phenyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxamide
CID 91893712
(6R)-6-thiophen-3-yl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxylic acid
CID 129496707
6-(4-fluorophenyl)-N-[(2-fluorophenyl)methyl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxamide
CID 91893742
N-[(2,4-difluorophenyl)methyl]-6-(4-fluorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxamide
CID 91890896
[(6R)-6-(4-fluorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-3-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 125125795
(6R)-6-(4-fluorophenyl)-N-[(3-fluorophenyl)methyl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxamide
CID 125128423
6-(4-fluorophenyl)-N-[(4-methylsulfanylphenyl)methyl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxamide
CID 87053961
(6R)-N-(4-ethylphenyl)-6-(4-fluorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxamide
CID 125127765
(6R)-6-(4-fluorophenyl)-N-(4-propan-2-ylphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxamide
CID 125127480
(6S)-6-(4-fluorophenyl)-N-[(2-methylphenyl)methyl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxamide
CID 125126247
N-(2,3-dimethylphenyl)-6-(4-fluorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxamide
CID 91890785

Frequently Asked Questions

What is the IUPAC name of (6S)-6-(4-fluorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxylic acid?
The IUPAC name of (6S)-6-(4-fluorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxylic acid (CID 125127044) is (6S)-6-(4-fluorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxylic acid.
What is the SMILES notation for (6S)-6-(4-fluorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxylic acid?
The canonical SMILES for (6S)-6-(4-fluorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxylic acid is O=C(O)c1nnn2c1CO[C@@H](c1ccc(F)cc1)C2.
What is the InChIKey of (6S)-6-(4-fluorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxylic acid?
The InChIKey is KLBJVHCQRGDSSW-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H10FN3O3/c13-8-3-1-7(2-4-8)10-5-16-9(6-19-10)11(12(17)18)14-15-16/h1-4,10H,5-6H2,(H,17,18)/t10-/m1/s1.
What are the key properties of (6S)-6-(4-fluorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxylic acid?
(6S)-6-(4-fluorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxylic acid has a molecular weight of 263.23 g/mol, XLogP of 1.39, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-(4-fluorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxylic acid is sourced from PubChem (CID 125127044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).