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

C14H21N3O2S — CID 6464216

IUPAC(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-(1H-1,2,4-triazol-5-ylsulfanyl)acetate
SMILESCC1(C)C2CCC1(C)C(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)
InChIKeyOWXRBOYBJLUKHW-UHFFFAOYSA-N
MW295.41 g/mol
LogP2.65
Rot. Bonds4

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

(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-(1H-1,2,4-triazol-5-ylsulfanyl)acetate (PubChem CID 6464216) has the molecular formula C14H21N3O2S and a molecular weight of 295.41 g/mol. Its IUPAC name is (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-(1H-1,2,4-triazol-5-ylsulfanyl)acetate.

Molecular Properties

Compound Name(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-(1H-1,2,4-triazol-5-ylsulfanyl)acetate
PubChem CID6464216
Molecular FormulaC14H21N3O2S
Molecular Weight295.41 g/mol
Exact Mass295.14
IUPAC Name(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-(1H-1,2,4-triazol-5-ylsulfanyl)acetate
SMILESCC1(C)C2CCC1(C)C(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)
InChIKeyOWXRBOYBJLUKHW-UHFFFAOYSA-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 (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-(1H-1,2,4-triazol-5-ylsulfanyl)acetate?
The IUPAC name of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-(1H-1,2,4-triazol-5-ylsulfanyl)acetate (CID 6464216) is (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 (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-(1H-1,2,4-triazol-5-ylsulfanyl)acetate?
The canonical SMILES for (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-(1H-1,2,4-triazol-5-ylsulfanyl)acetate is CC1(C)C2CCC1(C)C(OC(=O)CSc1ncn[nH]1)C2.
What is the InChIKey of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-(1H-1,2,4-triazol-5-ylsulfanyl)acetate?
The InChIKey is OWXRBOYBJLUKHW-UHFFFAOYSA-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).
What are the key properties of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-(1H-1,2,4-triazol-5-ylsulfanyl)acetate?
(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 (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-(1H-1,2,4-triazol-5-ylsulfanyl)acetate is sourced from PubChem (CID 6464216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).