2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(3-fluoro-4-methoxyphenyl)ethanone

C18H16FN3O2S2 — CID 8878995

IUPAC2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(3-fluoro-4-methoxyphenyl)ethanone
SMILESCOc1ccc(C(=O)CSc2nnc(-c3cccs3)n2C2CC2)cc1F
InChIInChI=1S/C18H16FN3O2S2/c1-24-15-7-4-11(9-13(15)19)14(23)10-26-18-21-20-17(16-3-2-8-25-16)22(18)12-5-6-12/h2-4,7-9,12H,5-6,10H2,1H3
InChIKeyADOKSVOFXZKPDK-UHFFFAOYSA-N
MW389.48 g/mol
LogP4.46
Rot. Bonds7

About 2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(3-fluoro-4-methoxyphenyl)ethanone

2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(3-fluoro-4-methoxyphenyl)ethanone (PubChem CID 8878995) has the molecular formula C18H16FN3O2S2 and a molecular weight of 389.48 g/mol. Its IUPAC name is 2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(3-fluoro-4-methoxyphenyl)ethanone.

Molecular Properties

Compound Name2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(3-fluoro-4-methoxyphenyl)ethanone
PubChem CID8878995
Molecular FormulaC18H16FN3O2S2
Molecular Weight389.48 g/mol
Exact Mass389.07
IUPAC Name2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(3-fluoro-4-methoxyphenyl)ethanone
SMILESCOc1ccc(C(=O)CSc2nnc(-c3cccs3)n2C2CC2)cc1F
InChIInChI=1S/C18H16FN3O2S2/c1-24-15-7-4-11(9-13(15)19)14(23)10-26-18-21-20-17(16-3-2-8-25-16)22(18)12-5-6-12/h2-4,7-9,12H,5-6,10H2,1H3
InChIKeyADOKSVOFXZKPDK-UHFFFAOYSA-N
XLogP4.46
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.48
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(3-fluoro-4-methoxyphenyl)ethanone?
The IUPAC name of 2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(3-fluoro-4-methoxyphenyl)ethanone (CID 8878995) is 2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(3-fluoro-4-methoxyphenyl)ethanone.
What is the SMILES notation for 2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(3-fluoro-4-methoxyphenyl)ethanone?
The canonical SMILES for 2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(3-fluoro-4-methoxyphenyl)ethanone is COc1ccc(C(=O)CSc2nnc(-c3cccs3)n2C2CC2)cc1F.
What is the InChIKey of 2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(3-fluoro-4-methoxyphenyl)ethanone?
The InChIKey is ADOKSVOFXZKPDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN3O2S2/c1-24-15-7-4-11(9-13(15)19)14(23)10-26-18-21-20-17(16-3-2-8-25-16)22(18)12-5-6-12/h2-4,7-9,12H,5-6,10H2,1H3.
What are the key properties of 2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(3-fluoro-4-methoxyphenyl)ethanone?
2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(3-fluoro-4-methoxyphenyl)ethanone has a molecular weight of 389.48 g/mol, XLogP of 4.46, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(3-fluoro-4-methoxyphenyl)ethanone is sourced from PubChem (CID 8878995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).