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

C17H15FN4OS — CID 650994

IUPAC2-[[5-(2-aminophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)ethanone
SMILESCn1c(SCC(=O)c2ccc(F)cc2)nnc1-c1ccccc1N
InChIInChI=1S/C17H15FN4OS/c1-22-16(13-4-2-3-5-14(13)19)20-21-17(22)24-10-15(23)11-6-8-12(18)9-7-11/h2-9H,10,19H2,1H3
InChIKeySTQIQTRMDSCUFN-UHFFFAOYSA-N
MW342.40 g/mol
LogP3.18
Rot. Bonds5

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

2-[[5-(2-aminophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)ethanone (PubChem CID 650994) has the molecular formula C17H15FN4OS and a molecular weight of 342.40 g/mol. Its IUPAC name is 2-[[5-(2-aminophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)ethanone.

Molecular Properties

Compound Name2-[[5-(2-aminophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)ethanone
PubChem CID650994
Molecular FormulaC17H15FN4OS
Molecular Weight342.40 g/mol
Exact Mass342.10
IUPAC Name2-[[5-(2-aminophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)ethanone
SMILESCn1c(SCC(=O)c2ccc(F)cc2)nnc1-c1ccccc1N
InChIInChI=1S/C17H15FN4OS/c1-22-16(13-4-2-3-5-14(13)19)20-21-17(22)24-10-15(23)11-6-8-12(18)9-7-11/h2-9H,10,19H2,1H3
InChIKeySTQIQTRMDSCUFN-UHFFFAOYSA-N
XLogP3.18
TPSA73.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-[3-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)phenyl]benzamide
CID 944986
5,7-Dimethyl-2-{[(4-methyl-5-phenyl-4H-1,2,4-triazol-3-YL)sulfanyl]methyl}-1,4-dihydroquinolin-4-one
CID 16030364
N-(2,4-difluorophenyl)-8-[[4-methyl-5-[(3-methyl-4-oxophthalazin-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]octanamide
CID 118540883
4-{[(4-allyl-5-phenyl-4H-1,2,4-triazol-3-yl)thio]methyl}-N-phenylbenzamide
CID 1266826
2-[[5-(3-aminophenyl)-4-methyl-1,2,4-triazol-3-yl]thio]-1-(9H-fluoren-2-yl)ethanone
CID 1314679
2-{[5-(4-fluorophenyl)-4-(2-methylphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-phenylethanone
CID 1515869
N-[3-(5-Cyclopropylcarbamoylmethylsulfanyl-4-methyl-4H-[1,2,4]triazol-3-yl)-phenyl]-2-fluoro-benzamide
CID 1837474
N-[4-[2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]propanamide
CID 2448744
N-[4-[2-[[5-(2-fluorophenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]propanamide
CID 2460195
3-[[5-(4-Fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one
CID 2575322
N-[2-(4-allyl-5-{[(4-oxo-3,4-dihydro-2-quinazolinyl)methyl]thio}-4H-1,2,4-triazol-3-yl)ethyl]-2-fluorobenzamide
CID 135410582
2-fluoro-N-[1-(4-methyl-5-{[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]sulfanyl}-4H-1,2,4-triazol-3-yl)ethyl]benzamide
CID 135425400

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-aminophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)ethanone?
The IUPAC name of 2-[[5-(2-aminophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)ethanone (CID 650994) is 2-[[5-(2-aminophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)ethanone.
What is the SMILES notation for 2-[[5-(2-aminophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)ethanone?
The canonical SMILES for 2-[[5-(2-aminophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)ethanone is Cn1c(SCC(=O)c2ccc(F)cc2)nnc1-c1ccccc1N.
What is the InChIKey of 2-[[5-(2-aminophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)ethanone?
The InChIKey is STQIQTRMDSCUFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN4OS/c1-22-16(13-4-2-3-5-14(13)19)20-21-17(22)24-10-15(23)11-6-8-12(18)9-7-11/h2-9H,10,19H2,1H3.
What are the key properties of 2-[[5-(2-aminophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)ethanone?
2-[[5-(2-aminophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)ethanone has a molecular weight of 342.40 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-aminophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)ethanone is sourced from PubChem (CID 650994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).