2-[[5-(4-ethoxyphenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)propanamide

C23H27FN4O2S — CID 55419660

IUPAC2-[[5-(4-ethoxyphenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)propanamide
SMILESCCOc1ccc(-c2nnc(SC(C)C(=O)NCC(C)C)n2-c2ccccc2F)cc1
InChIInChI=1S/C23H27FN4O2S/c1-5-30-18-12-10-17(11-13-18)21-26-27-23(28(21)20-9-7-6-8-19(20)24)31-16(4)22(29)25-14-15(2)3/h6-13,15-16H,5,14H2,1-4H3,(H,25,29)
InChIKeyDTICRSLWYSRLJR-UHFFFAOYSA-N
MW442.56 g/mol
LogP4.72
Rot. Bonds9

About 2-[[5-(4-ethoxyphenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)propanamide

2-[[5-(4-ethoxyphenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)propanamide (PubChem CID 55419660) has the molecular formula C23H27FN4O2S and a molecular weight of 442.56 g/mol. Its IUPAC name is 2-[[5-(4-ethoxyphenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)propanamide.

Molecular Properties

Compound Name2-[[5-(4-ethoxyphenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)propanamide
PubChem CID55419660
Molecular FormulaC23H27FN4O2S
Molecular Weight442.56 g/mol
Exact Mass442.18
IUPAC Name2-[[5-(4-ethoxyphenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)propanamide
SMILESCCOc1ccc(-c2nnc(SC(C)C(=O)NCC(C)C)n2-c2ccccc2F)cc1
InChIInChI=1S/C23H27FN4O2S/c1-5-30-18-12-10-17(11-13-18)21-26-27-23(28(21)20-9-7-6-8-19(20)24)31-16(4)22(29)25-14-15(2)3/h6-13,15-16H,5,14H2,1-4H3,(H,25,29)
InChIKeyDTICRSLWYSRLJR-UHFFFAOYSA-N
XLogP4.72
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.56
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2,6-dimethylphenyl)-2-[[5-(4-ethoxyphenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 43014841
2-[[5-(4-ethoxyphenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-methoxypropan-2-yl)acetamide
CID 42972828
2-[[4-(4-ethoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-ethylpropanamide
CID 17423108
2-[[5-(4-ethoxyphenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(propylcarbamoyl)acetamide
CID 29319087
2-[[5-(4-ethoxyphenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methyl-1,2-oxazol-5-yl)acetamide
CID 24596968
2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropylcarbamoyl)propanamide
CID 55503503
N-carbamoyl-2-[[4-(4-ethoxyphenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 42977053
(2S)-2-[[4-amino-5-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoylpropanamide
CID 7561883
N-(5-chloro-2-pyridinyl)-2-[[5-(4-ethoxyphenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16569796
2-[[4-(4-ethoxyphenyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylpropanamide
CID 46674784
2-[[5-(4-ethoxyphenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone
CID 4801493
methyl (2R)-2-[[4-(4-ethoxyphenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate
CID 7814008

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-ethoxyphenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)propanamide?
The IUPAC name of 2-[[5-(4-ethoxyphenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)propanamide (CID 55419660) is 2-[[5-(4-ethoxyphenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)propanamide.
What is the SMILES notation for 2-[[5-(4-ethoxyphenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)propanamide?
The canonical SMILES for 2-[[5-(4-ethoxyphenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)propanamide is CCOc1ccc(-c2nnc(SC(C)C(=O)NCC(C)C)n2-c2ccccc2F)cc1.
What is the InChIKey of 2-[[5-(4-ethoxyphenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)propanamide?
The InChIKey is DTICRSLWYSRLJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN4O2S/c1-5-30-18-12-10-17(11-13-18)21-26-27-23(28(21)20-9-7-6-8-19(20)24)31-16(4)22(29)25-14-15(2)3/h6-13,15-16H,5,14H2,1-4H3,(H,25,29).
What are the key properties of 2-[[5-(4-ethoxyphenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)propanamide?
2-[[5-(4-ethoxyphenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)propanamide has a molecular weight of 442.56 g/mol, XLogP of 4.72, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-ethoxyphenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)propanamide is sourced from PubChem (CID 55419660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).