2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,5-dimethoxyphenyl)ethanone

C18H21N3O3S — CID 9026945

IUPAC2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,5-dimethoxyphenyl)ethanone
SMILESCOc1ccc(OC)c(C(=O)CSc2nnc(C3CC3)n2C2CC2)c1
InChIInChI=1S/C18H21N3O3S/c1-23-13-7-8-16(24-2)14(9-13)15(22)10-25-18-20-19-17(11-3-4-11)21(18)12-5-6-12/h7-9,11-12H,3-6,10H2,1-2H3
InChIKeyDBSNYNXQGFEERE-UHFFFAOYSA-N
MW359.45 g/mol
LogP3.48
Rot. Bonds8

About 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,5-dimethoxyphenyl)ethanone

2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,5-dimethoxyphenyl)ethanone (PubChem CID 9026945) has the molecular formula C18H21N3O3S and a molecular weight of 359.45 g/mol. Its IUPAC name is 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,5-dimethoxyphenyl)ethanone.

Molecular Properties

Compound Name2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,5-dimethoxyphenyl)ethanone
PubChem CID9026945
Molecular FormulaC18H21N3O3S
Molecular Weight359.45 g/mol
Exact Mass359.13
IUPAC Name2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,5-dimethoxyphenyl)ethanone
SMILESCOc1ccc(OC)c(C(=O)CSc2nnc(C3CC3)n2C2CC2)c1
InChIInChI=1S/C18H21N3O3S/c1-23-13-7-8-16(24-2)14(9-13)15(22)10-25-18-20-19-17(11-3-4-11)21(18)12-5-6-12/h7-9,11-12H,3-6,10H2,1-2H3
InChIKeyDBSNYNXQGFEERE-UHFFFAOYSA-N
XLogP3.48
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,5-dimethoxyphenyl)ethanone?
The IUPAC name of 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,5-dimethoxyphenyl)ethanone (CID 9026945) is 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,5-dimethoxyphenyl)ethanone.
What is the SMILES notation for 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,5-dimethoxyphenyl)ethanone?
The canonical SMILES for 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,5-dimethoxyphenyl)ethanone is COc1ccc(OC)c(C(=O)CSc2nnc(C3CC3)n2C2CC2)c1.
What is the InChIKey of 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,5-dimethoxyphenyl)ethanone?
The InChIKey is DBSNYNXQGFEERE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3S/c1-23-13-7-8-16(24-2)14(9-13)15(22)10-25-18-20-19-17(11-3-4-11)21(18)12-5-6-12/h7-9,11-12H,3-6,10H2,1-2H3.
What are the key properties of 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,5-dimethoxyphenyl)ethanone?
2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,5-dimethoxyphenyl)ethanone has a molecular weight of 359.45 g/mol, XLogP of 3.48, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,5-dimethoxyphenyl)ethanone is sourced from PubChem (CID 9026945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).