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

C16H14FN3O2S2 — CID 18124023

IUPAC1-(3-fluoro-4-methoxyphenyl)-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESCOc1ccc(C(=O)CSc2nnc(-c3cccs3)n2C)cc1F
InChIInChI=1S/C16H14FN3O2S2/c1-20-15(14-4-3-7-23-14)18-19-16(20)24-9-12(21)10-5-6-13(22-2)11(17)8-10/h3-8H,9H2,1-2H3
InChIKeyNOQTVHXTHXBXQC-UHFFFAOYSA-N
MW363.44 g/mol
LogP3.67
Rot. Bonds6

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

1-(3-fluoro-4-methoxyphenyl)-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone (PubChem CID 18124023) has the molecular formula C16H14FN3O2S2 and a molecular weight of 363.44 g/mol. Its IUPAC name is 1-(3-fluoro-4-methoxyphenyl)-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-(3-fluoro-4-methoxyphenyl)-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
PubChem CID18124023
Molecular FormulaC16H14FN3O2S2
Molecular Weight363.44 g/mol
Exact Mass363.05
IUPAC Name1-(3-fluoro-4-methoxyphenyl)-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESCOc1ccc(C(=O)CSc2nnc(-c3cccs3)n2C)cc1F
InChIInChI=1S/C16H14FN3O2S2/c1-20-15(14-4-3-7-23-14)18-19-16(20)24-9-12(21)10-5-6-13(22-2)11(17)8-10/h3-8H,9H2,1-2H3
InChIKeyNOQTVHXTHXBXQC-UHFFFAOYSA-N
XLogP3.67
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-(3-fluoro-4-methoxyphenyl)-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone with MolForge

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Related Compounds

2-{[5-(furan-2-yl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(4-methoxyphenyl)ethanone
CID 860174
2-[[5-(3-Chloro-6-methoxy-1-benzothiophen-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
CID 1177949
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-(4-methoxyphenyl)-2-((4-phenyl-5-(thiophen-2-yl)-4H-1,2,4-triazol-3-yl)thio)ethanone
CID 1336425
4-methylphenyl 2-{[4-methyl-5-(2-thienyl)-4H-1,2,4-triazol-3-yl]sulfanyl}ethyl ether
CID 1781525
4-Benzyl-3-[(4-methoxyphenyl)methylsulfanyl]-5-(2-thienyl)-1,2,4-triazole
CID 11383828
1-(2,5-dimethoxyphenyl)-2-{[4-methyl-5-(2-thienylmethyl)-4H-1,2,4-triazol-3-yl]thio}ethanone
CID 1248885
1-(4-Fluorophenyl)-4-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]butan-1-one
CID 2106262
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

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoro-4-methoxyphenyl)-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The IUPAC name of 1-(3-fluoro-4-methoxyphenyl)-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone (CID 18124023) is 1-(3-fluoro-4-methoxyphenyl)-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-(3-fluoro-4-methoxyphenyl)-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The canonical SMILES for 1-(3-fluoro-4-methoxyphenyl)-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone is COc1ccc(C(=O)CSc2nnc(-c3cccs3)n2C)cc1F.
What is the InChIKey of 1-(3-fluoro-4-methoxyphenyl)-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The InChIKey is NOQTVHXTHXBXQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FN3O2S2/c1-20-15(14-4-3-7-23-14)18-19-16(20)24-9-12(21)10-5-6-13(22-2)11(17)8-10/h3-8H,9H2,1-2H3.
What are the key properties of 1-(3-fluoro-4-methoxyphenyl)-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
1-(3-fluoro-4-methoxyphenyl)-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone has a molecular weight of 363.44 g/mol, XLogP of 3.67, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoro-4-methoxyphenyl)-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone is sourced from PubChem (CID 18124023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).