1-(4-fluorophenyl)-2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone

C18H16FN3OS — CID 2029827

IUPAC1-(4-fluorophenyl)-2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCc1cccc(-c2nnc(SCC(=O)c3ccc(F)cc3)n2C)c1
InChIInChI=1S/C18H16FN3OS/c1-12-4-3-5-14(10-12)17-20-21-18(22(17)2)24-11-16(23)13-6-8-15(19)9-7-13/h3-10H,11H2,1-2H3
InChIKeyKTQSVYFFYUTMBA-UHFFFAOYSA-N
MW341.41 g/mol
LogP3.90
Rot. Bonds5

About 1-(4-fluorophenyl)-2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone

1-(4-fluorophenyl)-2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 2029827) has the molecular formula C18H16FN3OS and a molecular weight of 341.41 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(4-fluorophenyl)-2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID2029827
Molecular FormulaC18H16FN3OS
Molecular Weight341.41 g/mol
Exact Mass341.10
IUPAC Name1-(4-fluorophenyl)-2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCc1cccc(-c2nnc(SCC(=O)c3ccc(F)cc3)n2C)c1
InChIInChI=1S/C18H16FN3OS/c1-12-4-3-5-14(10-12)17-20-21-18(22(17)2)24-11-16(23)13-6-8-15(19)9-7-13/h3-10H,11H2,1-2H3
InChIKeyKTQSVYFFYUTMBA-UHFFFAOYSA-N
XLogP3.90
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-(4-fluorophenyl)-2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 2029827) is 1-(4-fluorophenyl)-2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(4-fluorophenyl)-2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(4-fluorophenyl)-2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is Cc1cccc(-c2nnc(SCC(=O)c3ccc(F)cc3)n2C)c1.
What is the InChIKey of 1-(4-fluorophenyl)-2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is KTQSVYFFYUTMBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN3OS/c1-12-4-3-5-14(10-12)17-20-21-18(22(17)2)24-11-16(23)13-6-8-15(19)9-7-13/h3-10H,11H2,1-2H3.
What are the key properties of 1-(4-fluorophenyl)-2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-(4-fluorophenyl)-2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 341.41 g/mol, XLogP of 3.90, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 2029827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).