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

C16H19N3OS2 — CID 9028298

IUPAC2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(5-ethylthiophen-2-yl)ethanone
SMILESCCc1ccc(C(=O)CSc2nnc(C3CC3)n2C2CC2)s1
InChIInChI=1S/C16H19N3OS2/c1-2-12-7-8-14(22-12)13(20)9-21-16-18-17-15(10-3-4-10)19(16)11-5-6-11/h7-8,10-11H,2-6,9H2,1H3
InChIKeyQLSJFEPUQQGTGX-UHFFFAOYSA-N
MW333.48 g/mol
LogP4.09
Rot. Bonds7

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

2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(5-ethylthiophen-2-yl)ethanone (PubChem CID 9028298) has the molecular formula C16H19N3OS2 and a molecular weight of 333.48 g/mol. Its IUPAC name is 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(5-ethylthiophen-2-yl)ethanone.

Molecular Properties

Compound Name2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(5-ethylthiophen-2-yl)ethanone
PubChem CID9028298
Molecular FormulaC16H19N3OS2
Molecular Weight333.48 g/mol
Exact Mass333.10
IUPAC Name2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(5-ethylthiophen-2-yl)ethanone
SMILESCCc1ccc(C(=O)CSc2nnc(C3CC3)n2C2CC2)s1
InChIInChI=1S/C16H19N3OS2/c1-2-12-7-8-14(22-12)13(20)9-21-16-18-17-15(10-3-4-10)19(16)11-5-6-11/h7-8,10-11H,2-6,9H2,1H3
InChIKeyQLSJFEPUQQGTGX-UHFFFAOYSA-N
XLogP4.09
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.48
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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-(5-ethylthiophen-2-yl)ethanone?
The IUPAC name of 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(5-ethylthiophen-2-yl)ethanone (CID 9028298) is 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(5-ethylthiophen-2-yl)ethanone.
What is the SMILES notation for 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(5-ethylthiophen-2-yl)ethanone?
The canonical SMILES for 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(5-ethylthiophen-2-yl)ethanone is CCc1ccc(C(=O)CSc2nnc(C3CC3)n2C2CC2)s1.
What is the InChIKey of 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(5-ethylthiophen-2-yl)ethanone?
The InChIKey is QLSJFEPUQQGTGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3OS2/c1-2-12-7-8-14(22-12)13(20)9-21-16-18-17-15(10-3-4-10)19(16)11-5-6-11/h7-8,10-11H,2-6,9H2,1H3.
What are the key properties of 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(5-ethylthiophen-2-yl)ethanone?
2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(5-ethylthiophen-2-yl)ethanone has a molecular weight of 333.48 g/mol, XLogP of 4.09, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(5-ethylthiophen-2-yl)ethanone is sourced from PubChem (CID 9028298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).