(1R,2S,4R,5R,6R)-2-amino-4-[[5-(difluoromethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid;hydrochloride

C11H13ClF2N4O4S — CID 86716594

IUPAC(1R,2S,4R,5R,6R)-2-amino-4-[[5-(difluoromethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid;hydrochloride
SMILESCl.N[C@@]1(C(=O)O)C[C@@H](Sc2n[nH]c(C(F)F)n2)[C@H]2[C@H](C(=O)O)[C@H]21
InChIInChI=1S/C11H12F2N4O4S.ClH/c12-6(13)7-15-10(17-16-7)22-2-1-11(14,9(20)21)5-3(2)4(5)8(18)19;/h2-6H,1,14H2,(H,18,19)(H,20,21)(H,15,16,17);1H/t2-,3+,4+,5+,11+;/m1./s1
InChIKeyZOZLUXKDWMTXCE-XHEPXMHESA-N
MW370.77 g/mol
LogP0.76
Rot. Bonds5

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

(1R,2S,4R,5R,6R)-2-amino-4-[[5-(difluoromethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid;hydrochloride (PubChem CID 86716594) has the molecular formula C11H13ClF2N4O4S and a molecular weight of 370.77 g/mol. Its IUPAC name is (1R,2S,4R,5R,6R)-2-amino-4-[[5-(difluoromethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid;hydrochloride.

Molecular Properties

Compound Name(1R,2S,4R,5R,6R)-2-amino-4-[[5-(difluoromethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid;hydrochloride
PubChem CID86716594
Molecular FormulaC11H13ClF2N4O4S
Molecular Weight370.77 g/mol
Exact Mass370.03
IUPAC Name(1R,2S,4R,5R,6R)-2-amino-4-[[5-(difluoromethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid;hydrochloride
SMILESCl.N[C@@]1(C(=O)O)C[C@@H](Sc2n[nH]c(C(F)F)n2)[C@H]2[C@H](C(=O)O)[C@H]21
InChIInChI=1S/C11H12F2N4O4S.ClH/c12-6(13)7-15-10(17-16-7)22-2-1-11(14,9(20)21)5-3(2)4(5)8(18)19;/h2-6H,1,14H2,(H,18,19)(H,20,21)(H,15,16,17);1H/t2-,3+,4+,5+,11+;/m1./s1
InChIKeyZOZLUXKDWMTXCE-XHEPXMHESA-N
XLogP0.76
TPSA142.19 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.77
LogP ≤ 50.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,4R,5R,6R)-2-amino-4-[[5-(difluoromethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid;hydrochloride?
The IUPAC name of (1R,2S,4R,5R,6R)-2-amino-4-[[5-(difluoromethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid;hydrochloride (CID 86716594) is (1R,2S,4R,5R,6R)-2-amino-4-[[5-(difluoromethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid;hydrochloride.
What is the SMILES notation for (1R,2S,4R,5R,6R)-2-amino-4-[[5-(difluoromethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid;hydrochloride?
The canonical SMILES for (1R,2S,4R,5R,6R)-2-amino-4-[[5-(difluoromethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid;hydrochloride is Cl.N[C@@]1(C(=O)O)C[C@@H](Sc2n[nH]c(C(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-amino-4-[[5-(difluoromethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid;hydrochloride?
The InChIKey is ZOZLUXKDWMTXCE-XHEPXMHESA-N. The full InChI is InChI=1S/C11H12F2N4O4S.ClH/c12-6(13)7-15-10(17-16-7)22-2-1-11(14,9(20)21)5-3(2)4(5)8(18)19;/h2-6H,1,14H2,(H,18,19)(H,20,21)(H,15,16,17);1H/t2-,3+,4+,5+,11+;/m1./s1.
What are the key properties of (1R,2S,4R,5R,6R)-2-amino-4-[[5-(difluoromethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid;hydrochloride?
(1R,2S,4R,5R,6R)-2-amino-4-[[5-(difluoromethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid;hydrochloride has a molecular weight of 370.77 g/mol, XLogP of 0.76, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4R,5R,6R)-2-amino-4-[[5-(difluoromethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid;hydrochloride is sourced from PubChem (CID 86716594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).