[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetate

C16H23N3O3S — CID 136857150

IUPAC[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetate
SMILESCc1nnc(SCC(=O)O[C@@H]2C[C@H]3CC[C@@]2(C)C3(C)C)[nH]c1=O
InChIInChI=1S/C16H23N3O3S/c1-9-13(21)17-14(19-18-9)23-8-12(20)22-11-7-10-5-6-16(11,4)15(10,2)3/h10-11H,5-8H2,1-4H3,(H,17,19,21)/t10-,11-,16-/m1/s1
InChIKeyFGAJNXKYPNIMFS-GLKRBJQHSA-N
MW337.45 g/mol
LogP2.32
Rot. Bonds4

About [(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetate

[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetate (PubChem CID 136857150) has the molecular formula C16H23N3O3S and a molecular weight of 337.45 g/mol. Its IUPAC name is [(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetate.

Molecular Properties

Compound Name[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetate
PubChem CID136857150
Molecular FormulaC16H23N3O3S
Molecular Weight337.45 g/mol
Exact Mass337.15
IUPAC Name[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetate
SMILESCc1nnc(SCC(=O)O[C@@H]2C[C@H]3CC[C@@]2(C)C3(C)C)[nH]c1=O
InChIInChI=1S/C16H23N3O3S/c1-9-13(21)17-14(19-18-9)23-8-12(20)22-11-7-10-5-6-16(11,4)15(10,2)3/h10-11H,5-8H2,1-4H3,(H,17,19,21)/t10-,11-,16-/m1/s1
InChIKeyFGAJNXKYPNIMFS-GLKRBJQHSA-N
XLogP2.32
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.45
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetate?
The IUPAC name of [(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetate (CID 136857150) is [(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetate.
What is the SMILES notation for [(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetate?
The canonical SMILES for [(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetate is Cc1nnc(SCC(=O)O[C@@H]2C[C@H]3CC[C@@]2(C)C3(C)C)[nH]c1=O.
What is the InChIKey of [(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetate?
The InChIKey is FGAJNXKYPNIMFS-GLKRBJQHSA-N. The full InChI is InChI=1S/C16H23N3O3S/c1-9-13(21)17-14(19-18-9)23-8-12(20)22-11-7-10-5-6-16(11,4)15(10,2)3/h10-11H,5-8H2,1-4H3,(H,17,19,21)/t10-,11-,16-/m1/s1.
What are the key properties of [(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetate?
[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetate has a molecular weight of 337.45 g/mol, XLogP of 2.32, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetate is sourced from PubChem (CID 136857150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).