2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(oxolan-2-yl)ethyl]acetamide

C22H23FN4O2S — CID 55609661

IUPAC2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(oxolan-2-yl)ethyl]acetamide
SMILESCC(NC(=O)CSc1nnc(-c2ccc(F)cc2)n1-c1ccccc1)C1CCCO1
InChIInChI=1S/C22H23FN4O2S/c1-15(19-8-5-13-29-19)24-20(28)14-30-22-26-25-21(16-9-11-17(23)12-10-16)27(22)18-6-3-2-4-7-18/h2-4,6-7,9-12,15,19H,5,8,13-14H2,1H3,(H,24,28)
InChIKeySHUUIMICQVTPOV-UHFFFAOYSA-N
MW426.52 g/mol
LogP3.85
Rot. Bonds7

About 2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(oxolan-2-yl)ethyl]acetamide

2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(oxolan-2-yl)ethyl]acetamide (PubChem CID 55609661) has the molecular formula C22H23FN4O2S and a molecular weight of 426.52 g/mol. Its IUPAC name is 2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(oxolan-2-yl)ethyl]acetamide.

Molecular Properties

Compound Name2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(oxolan-2-yl)ethyl]acetamide
PubChem CID55609661
Molecular FormulaC22H23FN4O2S
Molecular Weight426.52 g/mol
Exact Mass426.15
IUPAC Name2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(oxolan-2-yl)ethyl]acetamide
SMILESCC(NC(=O)CSc1nnc(-c2ccc(F)cc2)n1-c1ccccc1)C1CCCO1
InChIInChI=1S/C22H23FN4O2S/c1-15(19-8-5-13-29-19)24-20(28)14-30-22-26-25-21(16-9-11-17(23)12-10-16)27(22)18-6-3-2-4-7-18/h2-4,6-7,9-12,15,19H,5,8,13-14H2,1H3,(H,24,28)
InChIKeySHUUIMICQVTPOV-UHFFFAOYSA-N
XLogP3.85
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-3-methylbutan-2-yl]acetamide
CID 2639729
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CID 7256920
2-[[4,5-bis(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)acetamide
CID 24565495
2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 35960322
N-(cyclopropylmethyl)-2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 31166024
2-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(propan-2-ylcarbamoyl)acetamide
CID 16532056
N-(cyclopentylcarbamoyl)-2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3679528
2-[[5-(4-aminophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylacetamide
CID 46269967
2-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)acetamide
CID 16514103
N-(3-methylbutan-2-yl)-2-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 42741664
2-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S,2S)-2-methylcyclohexyl]acetamide
CID 8871074
2-[[5-(4-fluorophenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-pentan-3-ylacetamide
CID 7758028

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(oxolan-2-yl)ethyl]acetamide?
The IUPAC name of 2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(oxolan-2-yl)ethyl]acetamide (CID 55609661) is 2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(oxolan-2-yl)ethyl]acetamide.
What is the SMILES notation for 2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(oxolan-2-yl)ethyl]acetamide?
The canonical SMILES for 2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(oxolan-2-yl)ethyl]acetamide is CC(NC(=O)CSc1nnc(-c2ccc(F)cc2)n1-c1ccccc1)C1CCCO1.
What is the InChIKey of 2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(oxolan-2-yl)ethyl]acetamide?
The InChIKey is SHUUIMICQVTPOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4O2S/c1-15(19-8-5-13-29-19)24-20(28)14-30-22-26-25-21(16-9-11-17(23)12-10-16)27(22)18-6-3-2-4-7-18/h2-4,6-7,9-12,15,19H,5,8,13-14H2,1H3,(H,24,28).
What are the key properties of 2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(oxolan-2-yl)ethyl]acetamide?
2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(oxolan-2-yl)ethyl]acetamide has a molecular weight of 426.52 g/mol, XLogP of 3.85, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(oxolan-2-yl)ethyl]acetamide is sourced from PubChem (CID 55609661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).