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

C11H14N4O4S — CID 71137008

IUPAC(1R,2S,4S,5R,6R)-2-amino-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid
SMILESCc1nc(S[C@H]2C[C@@](N)(C(=O)O)[C@@H]3[C@@H](C(=O)O)[C@@H]32)n[nH]1
InChIInChI=1S/C11H14N4O4S/c1-3-13-10(15-14-3)20-4-2-11(12,9(18)19)7-5(4)6(7)8(16)17/h4-7H,2,12H2,1H3,(H,16,17)(H,18,19)(H,13,14,15)/t4-,5-,6-,7-,11-/m0/s1
InChIKeyZBBCOPQWFRZNNR-QIMCWZKGSA-N
MW298.32 g/mol
LogP-0.29
Rot. Bonds4

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

(1R,2S,4S,5R,6R)-2-amino-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid (PubChem CID 71137008) has the molecular formula C11H14N4O4S and a molecular weight of 298.32 g/mol. Its IUPAC name is (1R,2S,4S,5R,6R)-2-amino-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid.

Molecular Properties

Compound Name(1R,2S,4S,5R,6R)-2-amino-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid
PubChem CID71137008
Molecular FormulaC11H14N4O4S
Molecular Weight298.32 g/mol
Exact Mass298.07
IUPAC Name(1R,2S,4S,5R,6R)-2-amino-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid
SMILESCc1nc(S[C@H]2C[C@@](N)(C(=O)O)[C@@H]3[C@@H](C(=O)O)[C@@H]32)n[nH]1
InChIInChI=1S/C11H14N4O4S/c1-3-13-10(15-14-3)20-4-2-11(12,9(18)19)7-5(4)6(7)8(16)17/h4-7H,2,12H2,1H3,(H,16,17)(H,18,19)(H,13,14,15)/t4-,5-,6-,7-,11-/m0/s1
InChIKeyZBBCOPQWFRZNNR-QIMCWZKGSA-N
XLogP-0.29
TPSA142.19 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.32
LogP ≤ 5-0.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (1R,2S,4S,5R,6R)-2-amino-4-[(5-methyl-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,4S,5R,6R)-2-amino-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid?
The IUPAC name of (1R,2S,4S,5R,6R)-2-amino-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid (CID 71137008) is (1R,2S,4S,5R,6R)-2-amino-4-[(5-methyl-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,4S,5R,6R)-2-amino-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid?
The canonical SMILES for (1R,2S,4S,5R,6R)-2-amino-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid is Cc1nc(S[C@H]2C[C@@](N)(C(=O)O)[C@@H]3[C@@H](C(=O)O)[C@@H]32)n[nH]1.
What is the InChIKey of (1R,2S,4S,5R,6R)-2-amino-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid?
The InChIKey is ZBBCOPQWFRZNNR-QIMCWZKGSA-N. The full InChI is InChI=1S/C11H14N4O4S/c1-3-13-10(15-14-3)20-4-2-11(12,9(18)19)7-5(4)6(7)8(16)17/h4-7H,2,12H2,1H3,(H,16,17)(H,18,19)(H,13,14,15)/t4-,5-,6-,7-,11-/m0/s1.
What are the key properties of (1R,2S,4S,5R,6R)-2-amino-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid?
(1R,2S,4S,5R,6R)-2-amino-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid has a molecular weight of 298.32 g/mol, XLogP of -0.29, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4S,5R,6R)-2-amino-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid is sourced from PubChem (CID 71137008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).