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

C17H16FN3O2S2 — CID 7181829

IUPAC2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(5-fluoro-2-methoxyphenyl)ethanone
SMILESCCn1c(SCC(=O)c2cc(F)ccc2OC)nnc1-c1cccs1
InChIInChI=1S/C17H16FN3O2S2/c1-3-21-16(15-5-4-8-24-15)19-20-17(21)25-10-13(22)12-9-11(18)6-7-14(12)23-2/h4-9H,3,10H2,1-2H3
InChIKeyQUCRKQFMVKILIW-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-(5-fluoro-2-methoxyphenyl)ethanone

2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(5-fluoro-2-methoxyphenyl)ethanone (PubChem CID 7181829) 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-(5-fluoro-2-methoxyphenyl)ethanone.

Molecular Properties

Compound Name2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(5-fluoro-2-methoxyphenyl)ethanone
PubChem CID7181829
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-(5-fluoro-2-methoxyphenyl)ethanone
SMILESCCn1c(SCC(=O)c2cc(F)ccc2OC)nnc1-c1cccs1
InChIInChI=1S/C17H16FN3O2S2/c1-3-21-16(15-5-4-8-24-15)19-20-17(21)25-10-13(22)12-9-11(18)6-7-14(12)23-2/h4-9H,3,10H2,1-2H3
InChIKeyQUCRKQFMVKILIW-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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Related Compounds

2-[4-Ethyl-5-(2-methyl-furan-3-yl)-4H-[1,2,4]triazol-3-ylsulfanyl]-1-(4-fluoro-phenyl)-ethanone
CID 645727
1-(2,5-dimethoxyphenyl)-2-{[4-methyl-5-(2-thienyl)-4H-1,2,4-triazol-3-yl]thio}ethanone
CID 1248856
N-[2-(4-ethyl-5-{[2-(4-methoxyphenyl)-2-oxoethyl]thio}-4H-1,2,4-triazol-3-yl)ethyl]-2-thiophenecarboxamide
CID 1299132
1-(2,5-Dimethoxyphenyl)-2-[[4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2480666
1-[2-[2-[[4-Cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethoxy]phenyl]ethanone
CID 2534555
1-(2,5-dimethoxyphenyl)-2-{[4-methyl-5-(2-thienylmethyl)-4H-1,2,4-triazol-3-yl]thio}ethanone
CID 1248885
N-[1-(4-allyl-5-{[2-(4-methoxyphenyl)-2-oxoethyl]thio}-4H-1,2,4-triazol-3-yl)ethyl]-2-thiophenecarboxamide
CID 2958223
1-[4-Ethoxy-3-[[[4-(2-oxolanylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]thio]methyl]phenyl]ethanone
CID 2999930
2-[[5-(3-Methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-thiophen-2-ylethanone
CID 3242703
2-{[4-ethyl-5-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-phenylethanone
CID 1206698
1-(2-methoxybenzoyl)-3-phenyl-N-(2-thienylmethyl)-1H-1,2,4-triazol-5-amine
CID 2973889
2-{[4-allyl-5-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-phenyl-1-ethanone
CID 2068341

Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(5-fluoro-2-methoxyphenyl)ethanone?
The IUPAC name of 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(5-fluoro-2-methoxyphenyl)ethanone (CID 7181829) is 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(5-fluoro-2-methoxyphenyl)ethanone.
What is the SMILES notation for 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(5-fluoro-2-methoxyphenyl)ethanone?
The canonical SMILES for 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(5-fluoro-2-methoxyphenyl)ethanone is CCn1c(SCC(=O)c2cc(F)ccc2OC)nnc1-c1cccs1.
What is the InChIKey of 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(5-fluoro-2-methoxyphenyl)ethanone?
The InChIKey is QUCRKQFMVKILIW-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)12-9-11(18)6-7-14(12)23-2/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-(5-fluoro-2-methoxyphenyl)ethanone?
2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(5-fluoro-2-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-(5-fluoro-2-methoxyphenyl)ethanone is sourced from PubChem (CID 7181829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).