[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-(1H-1,2,4-triazol-5-ylsulfanyl)acetate

C14H21N3O2S — CID 98243637

IUPAC[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-(1H-1,2,4-triazol-5-ylsulfanyl)acetate
SMILESCC1(C)[C@H]2CC[C@@]1(C)[C@@H](OC(=O)CSc1ncn[nH]1)C2
InChIInChI=1S/C14H21N3O2S/c1-13(2)9-4-5-14(13,3)10(6-9)19-11(18)7-20-12-15-8-16-17-12/h8-10H,4-7H2,1-3H3,(H,15,16,17)/t9-,10-,14-/m0/s1
InChIKeyOWXRBOYBJLUKHW-BHDSKKPTSA-N
MW295.41 g/mol
LogP2.65
Rot. Bonds4

About [(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-(1H-1,2,4-triazol-5-ylsulfanyl)acetate

[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-(1H-1,2,4-triazol-5-ylsulfanyl)acetate (PubChem CID 98243637) has the molecular formula C14H21N3O2S and a molecular weight of 295.41 g/mol. Its IUPAC name is [(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-(1H-1,2,4-triazol-5-ylsulfanyl)acetate.

Molecular Properties

Compound Name[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-(1H-1,2,4-triazol-5-ylsulfanyl)acetate
PubChem CID98243637
Molecular FormulaC14H21N3O2S
Molecular Weight295.41 g/mol
Exact Mass295.14
IUPAC Name[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-(1H-1,2,4-triazol-5-ylsulfanyl)acetate
SMILESCC1(C)[C@H]2CC[C@@]1(C)[C@@H](OC(=O)CSc1ncn[nH]1)C2
InChIInChI=1S/C14H21N3O2S/c1-13(2)9-4-5-14(13,3)10(6-9)19-11(18)7-20-12-15-8-16-17-12/h8-10H,4-7H2,1-3H3,(H,15,16,17)/t9-,10-,14-/m0/s1
InChIKeyOWXRBOYBJLUKHW-BHDSKKPTSA-N
XLogP2.65
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.41
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-(1H-1,2,4-triazol-5-ylsulfanyl)acetate?
The IUPAC name of [(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-(1H-1,2,4-triazol-5-ylsulfanyl)acetate (CID 98243637) is [(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-(1H-1,2,4-triazol-5-ylsulfanyl)acetate.
What is the SMILES notation for [(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-(1H-1,2,4-triazol-5-ylsulfanyl)acetate?
The canonical SMILES for [(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-(1H-1,2,4-triazol-5-ylsulfanyl)acetate is CC1(C)[C@H]2CC[C@@]1(C)[C@@H](OC(=O)CSc1ncn[nH]1)C2.
What is the InChIKey of [(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-(1H-1,2,4-triazol-5-ylsulfanyl)acetate?
The InChIKey is OWXRBOYBJLUKHW-BHDSKKPTSA-N. The full InChI is InChI=1S/C14H21N3O2S/c1-13(2)9-4-5-14(13,3)10(6-9)19-11(18)7-20-12-15-8-16-17-12/h8-10H,4-7H2,1-3H3,(H,15,16,17)/t9-,10-,14-/m0/s1.
What are the key properties of [(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-(1H-1,2,4-triazol-5-ylsulfanyl)acetate?
[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-(1H-1,2,4-triazol-5-ylsulfanyl)acetate has a molecular weight of 295.41 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-(1H-1,2,4-triazol-5-ylsulfanyl)acetate is sourced from PubChem (CID 98243637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).