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

C17H16FN3O2S2 — CID 7545608

IUPAC2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(3-fluoro-4-methoxyphenyl)ethanone
SMILESCCn1c(SCC(=O)c2ccc(OC)c(F)c2)nnc1-c1cccs1
InChIInChI=1S/C17H16FN3O2S2/c1-3-21-16(15-5-4-8-24-15)19-20-17(21)25-10-13(22)11-6-7-14(23-2)12(18)9-11/h4-9H,3,10H2,1-2H3
InChIKeyIBRIKKIOLFIVSY-UHFFFAOYSA-N
MW377.47 g/mol
LogP4.15
Rot. Bonds7

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

2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(3-fluoro-4-methoxyphenyl)ethanone (PubChem CID 7545608) has the molecular formula C17H16FN3O2S2 and a molecular weight of 377.47 g/mol. Its IUPAC name is 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(3-fluoro-4-methoxyphenyl)ethanone.

Molecular Properties

Compound Name2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(3-fluoro-4-methoxyphenyl)ethanone
PubChem CID7545608
Molecular FormulaC17H16FN3O2S2
Molecular Weight377.47 g/mol
Exact Mass377.07
IUPAC Name2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(3-fluoro-4-methoxyphenyl)ethanone
SMILESCCn1c(SCC(=O)c2ccc(OC)c(F)c2)nnc1-c1cccs1
InChIInChI=1S/C17H16FN3O2S2/c1-3-21-16(15-5-4-8-24-15)19-20-17(21)25-10-13(22)11-6-7-14(23-2)12(18)9-11/h4-9H,3,10H2,1-2H3
InChIKeyIBRIKKIOLFIVSY-UHFFFAOYSA-N
XLogP4.15
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(3-fluoro-4-methoxyphenyl)ethanone?
The IUPAC name of 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(3-fluoro-4-methoxyphenyl)ethanone (CID 7545608) is 2-[(4-ethyl-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-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(3-fluoro-4-methoxyphenyl)ethanone?
The canonical SMILES for 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(3-fluoro-4-methoxyphenyl)ethanone is CCn1c(SCC(=O)c2ccc(OC)c(F)c2)nnc1-c1cccs1.
What is the InChIKey of 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(3-fluoro-4-methoxyphenyl)ethanone?
The InChIKey is IBRIKKIOLFIVSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN3O2S2/c1-3-21-16(15-5-4-8-24-15)19-20-17(21)25-10-13(22)11-6-7-14(23-2)12(18)9-11/h4-9H,3,10H2,1-2H3.
What are the key properties of 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(3-fluoro-4-methoxyphenyl)ethanone?
2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(3-fluoro-4-methoxyphenyl)ethanone has a molecular weight of 377.47 g/mol, XLogP of 4.15, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(3-fluoro-4-methoxyphenyl)ethanone is sourced from PubChem (CID 7545608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).