(1R,2S,4R,5R,6R)-2-(diethylamino)-4-[[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid

C15H19F3N4O4S — CID 90099530

IUPAC(1R,2S,4R,5R,6R)-2-(diethylamino)-4-[[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid
SMILESCCN(CC)[C@@]1(C(=O)O)C[C@@H](Sc2n[nH]c(C(F)(F)F)n2)[C@H]2[C@H](C(=O)O)[C@H]21
InChIInChI=1S/C15H19F3N4O4S/c1-3-22(4-2)14(12(25)26)5-6(7-8(9(7)14)10(23)24)27-13-19-11(20-21-13)15(16,17)18/h6-9H,3-5H2,1-2H3,(H,23,24)(H,25,26)(H,19,20,21)/t6-,7+,8+,9+,14+/m1/s1
InChIKeyKMTAQPROKPYKQS-DHGLKCJESA-N
MW408.40 g/mol
LogP1.80
Rot. Bonds7

About (1R,2S,4R,5R,6R)-2-(diethylamino)-4-[[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid

(1R,2S,4R,5R,6R)-2-(diethylamino)-4-[[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid (PubChem CID 90099530) has the molecular formula C15H19F3N4O4S and a molecular weight of 408.40 g/mol. Its IUPAC name is (1R,2S,4R,5R,6R)-2-(diethylamino)-4-[[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid.

Molecular Properties

Compound Name(1R,2S,4R,5R,6R)-2-(diethylamino)-4-[[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid
PubChem CID90099530
Molecular FormulaC15H19F3N4O4S
Molecular Weight408.40 g/mol
Exact Mass408.11
IUPAC Name(1R,2S,4R,5R,6R)-2-(diethylamino)-4-[[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid
SMILESCCN(CC)[C@@]1(C(=O)O)C[C@@H](Sc2n[nH]c(C(F)(F)F)n2)[C@H]2[C@H](C(=O)O)[C@H]21
InChIInChI=1S/C15H19F3N4O4S/c1-3-22(4-2)14(12(25)26)5-6(7-8(9(7)14)10(23)24)27-13-19-11(20-21-13)15(16,17)18/h6-9H,3-5H2,1-2H3,(H,23,24)(H,25,26)(H,19,20,21)/t6-,7+,8+,9+,14+/m1/s1
InChIKeyKMTAQPROKPYKQS-DHGLKCJESA-N
XLogP1.80
TPSA119.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.40
LogP ≤ 51.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (1R,2S,4R,5R,6R)-2-(diethylamino)-4-[[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,4R,5R,6R)-2-(diethylamino)-4-[[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid?
The IUPAC name of (1R,2S,4R,5R,6R)-2-(diethylamino)-4-[[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid (CID 90099530) is (1R,2S,4R,5R,6R)-2-(diethylamino)-4-[[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid.
What is the SMILES notation for (1R,2S,4R,5R,6R)-2-(diethylamino)-4-[[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid?
The canonical SMILES for (1R,2S,4R,5R,6R)-2-(diethylamino)-4-[[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid is CCN(CC)[C@@]1(C(=O)O)C[C@@H](Sc2n[nH]c(C(F)(F)F)n2)[C@H]2[C@H](C(=O)O)[C@H]21.
What is the InChIKey of (1R,2S,4R,5R,6R)-2-(diethylamino)-4-[[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid?
The InChIKey is KMTAQPROKPYKQS-DHGLKCJESA-N. The full InChI is InChI=1S/C15H19F3N4O4S/c1-3-22(4-2)14(12(25)26)5-6(7-8(9(7)14)10(23)24)27-13-19-11(20-21-13)15(16,17)18/h6-9H,3-5H2,1-2H3,(H,23,24)(H,25,26)(H,19,20,21)/t6-,7+,8+,9+,14+/m1/s1.
What are the key properties of (1R,2S,4R,5R,6R)-2-(diethylamino)-4-[[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid?
(1R,2S,4R,5R,6R)-2-(diethylamino)-4-[[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid has a molecular weight of 408.40 g/mol, XLogP of 1.80, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4R,5R,6R)-2-(diethylamino)-4-[[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid is sourced from PubChem (CID 90099530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).