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

C13H15ClF3N5O5S — CID 71476548

IUPAC(1R,2S,4R,5R,6R)-2-[(2-aminoacetyl)amino]-4-[[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid;hydrochloride
SMILESCl.NCC(=O)N[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/C13H14F3N5O5S.ClH/c14-13(15,16)9-18-11(21-20-9)27-3-1-12(10(25)26,19-4(22)2-17)7-5(3)6(7)8(23)24;/h3,5-7H,1-2,17H2,(H,19,22)(H,23,24)(H,25,26)(H,18,20,21);1H/t3-,5+,6+,7+,12+;/m1./s1
InChIKeyBLWSGPJWBKOGNJ-HUGQZNFSSA-N
MW445.81 g/mol
LogP-0.05
Rot. Bonds6

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

(1R,2S,4R,5R,6R)-2-[(2-aminoacetyl)amino]-4-[[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid;hydrochloride (PubChem CID 71476548) has the molecular formula C13H15ClF3N5O5S and a molecular weight of 445.81 g/mol. Its IUPAC name is (1R,2S,4R,5R,6R)-2-[(2-aminoacetyl)amino]-4-[[5-(trifluoromethyl)-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-[(2-aminoacetyl)amino]-4-[[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid;hydrochloride
PubChem CID71476548
Molecular FormulaC13H15ClF3N5O5S
Molecular Weight445.81 g/mol
Exact Mass445.04
IUPAC Name(1R,2S,4R,5R,6R)-2-[(2-aminoacetyl)amino]-4-[[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid;hydrochloride
SMILESCl.NCC(=O)N[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/C13H14F3N5O5S.ClH/c14-13(15,16)9-18-11(21-20-9)27-3-1-12(10(25)26,19-4(22)2-17)7-5(3)6(7)8(23)24;/h3,5-7H,1-2,17H2,(H,19,22)(H,23,24)(H,25,26)(H,18,20,21);1H/t3-,5+,6+,7+,12+;/m1./s1
InChIKeyBLWSGPJWBKOGNJ-HUGQZNFSSA-N
XLogP-0.05
TPSA171.29 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.81
LogP ≤ 5-0.05
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,2S,4R,5R,6R)-2-[(2-aminoacetyl)amino]-4-[[5-(trifluoromethyl)-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-[(2-aminoacetyl)amino]-4-[[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid;hydrochloride (CID 71476548) is (1R,2S,4R,5R,6R)-2-[(2-aminoacetyl)amino]-4-[[5-(trifluoromethyl)-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-[(2-aminoacetyl)amino]-4-[[5-(trifluoromethyl)-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-[(2-aminoacetyl)amino]-4-[[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid;hydrochloride is Cl.NCC(=O)N[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-[(2-aminoacetyl)amino]-4-[[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid;hydrochloride?
The InChIKey is BLWSGPJWBKOGNJ-HUGQZNFSSA-N. The full InChI is InChI=1S/C13H14F3N5O5S.ClH/c14-13(15,16)9-18-11(21-20-9)27-3-1-12(10(25)26,19-4(22)2-17)7-5(3)6(7)8(23)24;/h3,5-7H,1-2,17H2,(H,19,22)(H,23,24)(H,25,26)(H,18,20,21);1H/t3-,5+,6+,7+,12+;/m1./s1.
What are the key properties of (1R,2S,4R,5R,6R)-2-[(2-aminoacetyl)amino]-4-[[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid;hydrochloride?
(1R,2S,4R,5R,6R)-2-[(2-aminoacetyl)amino]-4-[[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid;hydrochloride has a molecular weight of 445.81 g/mol, XLogP of -0.05, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4R,5R,6R)-2-[(2-aminoacetyl)amino]-4-[[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid;hydrochloride is sourced from PubChem (CID 71476548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).