(5R,6R)-4-[[5-(difluoromethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid

C16H20F2N4O6S — CID 121347325

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

(5R,6R)-4-[[5-(difluoromethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid (PubChem CID 121347325) has the molecular formula C16H20F2N4O6S and a molecular weight of 434.42 g/mol. Its IUPAC name is (5R,6R)-4-[[5-(difluoromethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid.

Molecular Properties

• Compound Name: (5R,6R)-4-[[5-(difluoromethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid
• PubChem CID: 121347325
• Molecular Formula: C16H20F2N4O6S
• Molecular Weight: 434.42 g/mol
• Exact Mass: 434.11
• IUPAC Name: (5R,6R)-4-[[5-(difluoromethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid
• SMILES: CC(C)(C)OC(=O)NC1(C(=O)O)CC(Sc2n[nH]c(C(F)F)n2)[C@@H]2C1[C@H]2C(=O)O
• InChI: InChI=1S/C16H20F2N4O6S/c1-15(2,3)28-14(27)20-16(12(25)26)4-5(6-7(8(6)16)11(23)24)29-13-19-10(9(17)18)21-22-13/h5-9H,4H2,1-3H3,(H,20,27)(H,23,24)(H,25,26)(H,19,21,22)/t5?,6-,7-,8?,16?/m0/s1
• InChIKey: MNGUYNYTHYBNRR-GSCLYXBRSA-N
• XLogP: 1.90
• TPSA: 154.50 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	434.42
LogP ≤ 5	1.90
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (5R,6R)-4-[[5-(difluoromethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid?

The IUPAC name of (5R,6R)-4-[[5-(difluoromethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid (CID 121347325) is (5R,6R)-4-[[5-(difluoromethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid.

What is the SMILES notation for (5R,6R)-4-[[5-(difluoromethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid?

The canonical SMILES for (5R,6R)-4-[[5-(difluoromethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid is CC(C)(C)OC(=O)NC1(C(=O)O)CC(Sc2n[nH]c(C(F)F)n2)[C@@H]2C1[C@H]2C(=O)O.

What is the InChIKey of (5R,6R)-4-[[5-(difluoromethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid?

The InChIKey is MNGUYNYTHYBNRR-GSCLYXBRSA-N. The full InChI is InChI=1S/C16H20F2N4O6S/c1-15(2,3)28-14(27)20-16(12(25)26)4-5(6-7(8(6)16)11(23)24)29-13-19-10(9(17)18)21-22-13/h5-9H,4H2,1-3H3,(H,20,27)(H,23,24)(H,25,26)(H,19,21,22)/t5?,6-,7-,8?,16?/m0/s1.

What are the key properties of (5R,6R)-4-[[5-(difluoromethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid?

(5R,6R)-4-[[5-(difluoromethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid has a molecular weight of 434.42 g/mol, XLogP of 1.90, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6R)-4-[[5-(difluoromethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid is sourced from PubChem (CID 121347325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).