(5R)-3-(2H-triazol-4-yl)-4-thia-1-azabicyclo[3.2.0]heptan-7-one

C7H8N4OS — CID 142642485

IUPAC(5R)-3-(2H-triazol-4-yl)-4-thia-1-azabicyclo[3.2.0]heptan-7-one
SMILESO=C1C[C@H]2SC(c3cn[nH]n3)CN12
InChIInChI=1S/C7H8N4OS/c12-6-1-7-11(6)3-5(13-7)4-2-8-10-9-4/h2,5,7H,1,3H2,(H,8,9,10)/t5?,7-/m1/s1
InChIKeyOFVVMKJRHNOMRK-NQPNHJOESA-N
MW196.23 g/mol
LogP0.15
Rot. Bonds1

About (5R)-3-(2H-triazol-4-yl)-4-thia-1-azabicyclo[3.2.0]heptan-7-one

(5R)-3-(2H-triazol-4-yl)-4-thia-1-azabicyclo[3.2.0]heptan-7-one (PubChem CID 142642485) has the molecular formula C7H8N4OS and a molecular weight of 196.23 g/mol. Its IUPAC name is (5R)-3-(2H-triazol-4-yl)-4-thia-1-azabicyclo[3.2.0]heptan-7-one.

Molecular Properties

Compound Name(5R)-3-(2H-triazol-4-yl)-4-thia-1-azabicyclo[3.2.0]heptan-7-one
PubChem CID142642485
Molecular FormulaC7H8N4OS
Molecular Weight196.23 g/mol
Exact Mass196.04
IUPAC Name(5R)-3-(2H-triazol-4-yl)-4-thia-1-azabicyclo[3.2.0]heptan-7-one
SMILESO=C1C[C@H]2SC(c3cn[nH]n3)CN12
InChIInChI=1S/C7H8N4OS/c12-6-1-7-11(6)3-5(13-7)4-2-8-10-9-4/h2,5,7H,1,3H2,(H,8,9,10)/t5?,7-/m1/s1
InChIKeyOFVVMKJRHNOMRK-NQPNHJOESA-N
XLogP0.15
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.23
LogP ≤ 50.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-3-(chloromethyl)-4-thia-1-azabicyclo[3.2.0]heptan-7-one
CID 174404775
(3S,5R)-3-(chloromethyl)-4-thia-1-azabicyclo[3.2.0]heptan-7-one
CID 70593181
3-(chloromethyl)-4-thia-1-azabicyclo[3.2.0]heptan-7-one
CID 22336064
(6R)-4-bromo-3-(bromomethyl)-5-thia-1-azabicyclo[4.2.0]octan-8-one
CID 67905301
2-(2H-triazol-4-yl)thiomorpholine-3,5-dione
CID 155124459
4-(2-adamantyl)-2H-triazole
CID 68810661
(6R)-4-iodo-5-thia-1-azabicyclo[4.2.0]octan-8-one
CID 67900993
2,3-bis(2H-triazol-4-yl)cyclohexane-1-carboxylic acid
CID 118271261
(1R,2S,8S,11R,16S)-11-methyl-8-propan-2-yl-18-(2H-triazole-4-carbonyl)-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione
CID 155493297
4-pyrrolidin-3-yl-2H-triazole
CID 54238328
(6R)-3-(bromomethyl)-5-thia-1-azabicyclo[4.2.0]oct-3-en-8-one
CID 70480261
gold(3+);tris(2H-triazole-4-carboxylate)
CID 175349287

Frequently Asked Questions

What is the IUPAC name of (5R)-3-(2H-triazol-4-yl)-4-thia-1-azabicyclo[3.2.0]heptan-7-one?
The IUPAC name of (5R)-3-(2H-triazol-4-yl)-4-thia-1-azabicyclo[3.2.0]heptan-7-one (CID 142642485) is (5R)-3-(2H-triazol-4-yl)-4-thia-1-azabicyclo[3.2.0]heptan-7-one.
What is the SMILES notation for (5R)-3-(2H-triazol-4-yl)-4-thia-1-azabicyclo[3.2.0]heptan-7-one?
The canonical SMILES for (5R)-3-(2H-triazol-4-yl)-4-thia-1-azabicyclo[3.2.0]heptan-7-one is O=C1C[C@H]2SC(c3cn[nH]n3)CN12.
What is the InChIKey of (5R)-3-(2H-triazol-4-yl)-4-thia-1-azabicyclo[3.2.0]heptan-7-one?
The InChIKey is OFVVMKJRHNOMRK-NQPNHJOESA-N. The full InChI is InChI=1S/C7H8N4OS/c12-6-1-7-11(6)3-5(13-7)4-2-8-10-9-4/h2,5,7H,1,3H2,(H,8,9,10)/t5?,7-/m1/s1.
What are the key properties of (5R)-3-(2H-triazol-4-yl)-4-thia-1-azabicyclo[3.2.0]heptan-7-one?
(5R)-3-(2H-triazol-4-yl)-4-thia-1-azabicyclo[3.2.0]heptan-7-one has a molecular weight of 196.23 g/mol, XLogP of 0.15, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-3-(2H-triazol-4-yl)-4-thia-1-azabicyclo[3.2.0]heptan-7-one is sourced from PubChem (CID 142642485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).