2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-ethoxyphenyl)ethanone

C16H19N3O2S — CID 3215014

IUPAC2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-ethoxyphenyl)ethanone
SMILESCCOc1ccc(C(=O)CSc2nnc(C3CC3)n2C)cc1
InChIInChI=1S/C16H19N3O2S/c1-3-21-13-8-6-11(7-9-13)14(20)10-22-16-18-17-15(19(16)2)12-4-5-12/h6-9,12H,3-5,10H2,1-2H3
InChIKeyRKORAZRGVCVFDL-UHFFFAOYSA-N
MW317.41 g/mol
LogP3.07
Rot. Bonds7

About 2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-ethoxyphenyl)ethanone

2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-ethoxyphenyl)ethanone (PubChem CID 3215014) has the molecular formula C16H19N3O2S and a molecular weight of 317.41 g/mol. Its IUPAC name is 2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-ethoxyphenyl)ethanone.

Molecular Properties

Compound Name2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-ethoxyphenyl)ethanone
PubChem CID3215014
Molecular FormulaC16H19N3O2S
Molecular Weight317.41 g/mol
Exact Mass317.12
IUPAC Name2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-ethoxyphenyl)ethanone
SMILESCCOc1ccc(C(=O)CSc2nnc(C3CC3)n2C)cc1
InChIInChI=1S/C16H19N3O2S/c1-3-21-13-8-6-11(7-9-13)14(20)10-22-16-18-17-15(19(16)2)12-4-5-12/h6-9,12H,3-5,10H2,1-2H3
InChIKeyRKORAZRGVCVFDL-UHFFFAOYSA-N
XLogP3.07
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-ethoxyphenyl)ethanone?
The IUPAC name of 2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-ethoxyphenyl)ethanone (CID 3215014) is 2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-ethoxyphenyl)ethanone.
What is the SMILES notation for 2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-ethoxyphenyl)ethanone?
The canonical SMILES for 2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-ethoxyphenyl)ethanone is CCOc1ccc(C(=O)CSc2nnc(C3CC3)n2C)cc1.
What is the InChIKey of 2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-ethoxyphenyl)ethanone?
The InChIKey is RKORAZRGVCVFDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2S/c1-3-21-13-8-6-11(7-9-13)14(20)10-22-16-18-17-15(19(16)2)12-4-5-12/h6-9,12H,3-5,10H2,1-2H3.
What are the key properties of 2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-ethoxyphenyl)ethanone?
2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-ethoxyphenyl)ethanone has a molecular weight of 317.41 g/mol, XLogP of 3.07, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-ethoxyphenyl)ethanone is sourced from PubChem (CID 3215014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).