2-[[5-(methoxymethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(1-tricyclo[3.3.1.03,7]nonanyl)ethanone

C16H23N3O2S — CID 70969104

IUPAC2-[[5-(methoxymethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(1-tricyclo[3.3.1.03,7]nonanyl)ethanone
SMILESCOCc1nnc(SCC(=O)C23CC4CC(C2)C(C4)C3)n1C
InChIInChI=1S/C16H23N3O2S/c1-19-14(8-21-2)17-18-15(19)22-9-13(20)16-5-10-3-11(6-16)12(4-10)7-16/h10-12H,3-9H2,1-2H3
InChIKeyYAWUBFPWSWYFSJ-UHFFFAOYSA-N
MW321.45 g/mol
LogP2.45
Rot. Bonds6

About 2-[[5-(methoxymethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(1-tricyclo[3.3.1.03,7]nonanyl)ethanone

2-[[5-(methoxymethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(1-tricyclo[3.3.1.03,7]nonanyl)ethanone (PubChem CID 70969104) has the molecular formula C16H23N3O2S and a molecular weight of 321.45 g/mol. Its IUPAC name is 2-[[5-(methoxymethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(1-tricyclo[3.3.1.03,7]nonanyl)ethanone.

Molecular Properties

Compound Name2-[[5-(methoxymethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(1-tricyclo[3.3.1.03,7]nonanyl)ethanone
PubChem CID70969104
Molecular FormulaC16H23N3O2S
Molecular Weight321.45 g/mol
Exact Mass321.15
IUPAC Name2-[[5-(methoxymethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(1-tricyclo[3.3.1.03,7]nonanyl)ethanone
SMILESCOCc1nnc(SCC(=O)C23CC4CC(C2)C(C4)C3)n1C
InChIInChI=1S/C16H23N3O2S/c1-19-14(8-21-2)17-18-15(19)22-9-13(20)16-5-10-3-11(6-16)12(4-10)7-16/h10-12H,3-9H2,1-2H3
InChIKeyYAWUBFPWSWYFSJ-UHFFFAOYSA-N
XLogP2.45
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.45
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(methoxymethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(1-tricyclo[3.3.1.03,7]nonanyl)ethanone?
The IUPAC name of 2-[[5-(methoxymethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(1-tricyclo[3.3.1.03,7]nonanyl)ethanone (CID 70969104) is 2-[[5-(methoxymethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(1-tricyclo[3.3.1.03,7]nonanyl)ethanone.
What is the SMILES notation for 2-[[5-(methoxymethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(1-tricyclo[3.3.1.03,7]nonanyl)ethanone?
The canonical SMILES for 2-[[5-(methoxymethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(1-tricyclo[3.3.1.03,7]nonanyl)ethanone is COCc1nnc(SCC(=O)C23CC4CC(C2)C(C4)C3)n1C.
What is the InChIKey of 2-[[5-(methoxymethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(1-tricyclo[3.3.1.03,7]nonanyl)ethanone?
The InChIKey is YAWUBFPWSWYFSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2S/c1-19-14(8-21-2)17-18-15(19)22-9-13(20)16-5-10-3-11(6-16)12(4-10)7-16/h10-12H,3-9H2,1-2H3.
What are the key properties of 2-[[5-(methoxymethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(1-tricyclo[3.3.1.03,7]nonanyl)ethanone?
2-[[5-(methoxymethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(1-tricyclo[3.3.1.03,7]nonanyl)ethanone has a molecular weight of 321.45 g/mol, XLogP of 2.45, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(methoxymethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(1-tricyclo[3.3.1.03,7]nonanyl)ethanone is sourced from PubChem (CID 70969104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).