N-(2,6-dimethylphenyl)-2-[[5-(4-ethoxyphenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide

C27H27FN4O2S — CID 43014841

IUPACN-(2,6-dimethylphenyl)-2-[[5-(4-ethoxyphenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCCOc1ccc(-c2nnc(SC(C)C(=O)Nc3c(C)cccc3C)n2-c2ccccc2F)cc1
InChIInChI=1S/C27H27FN4O2S/c1-5-34-21-15-13-20(14-16-21)25-30-31-27(32(25)23-12-7-6-11-22(23)28)35-19(4)26(33)29-24-17(2)9-8-10-18(24)3/h6-16,19H,5H2,1-4H3,(H,29,33)
InChIKeyJACHALXXUNAKJB-UHFFFAOYSA-N
MW490.60 g/mol
LogP6.21
Rot. Bonds8

About N-(2,6-dimethylphenyl)-2-[[5-(4-ethoxyphenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide

N-(2,6-dimethylphenyl)-2-[[5-(4-ethoxyphenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 43014841) has the molecular formula C27H27FN4O2S and a molecular weight of 490.60 g/mol. Its IUPAC name is N-(2,6-dimethylphenyl)-2-[[5-(4-ethoxyphenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

Compound NameN-(2,6-dimethylphenyl)-2-[[5-(4-ethoxyphenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
PubChem CID43014841
Molecular FormulaC27H27FN4O2S
Molecular Weight490.60 g/mol
Exact Mass490.18
IUPAC NameN-(2,6-dimethylphenyl)-2-[[5-(4-ethoxyphenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCCOc1ccc(-c2nnc(SC(C)C(=O)Nc3c(C)cccc3C)n2-c2ccccc2F)cc1
InChIInChI=1S/C27H27FN4O2S/c1-5-34-21-15-13-20(14-16-21)25-30-31-27(32(25)23-12-7-6-11-22(23)28)35-19(4)26(33)29-24-17(2)9-8-10-18(24)3/h6-16,19H,5H2,1-4H3,(H,29,33)
InChIKeyJACHALXXUNAKJB-UHFFFAOYSA-N
XLogP6.21
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.60
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[5-(4-ethoxyphenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)propanamide
CID 55419660
N-(2,6-dimethylphenyl)-2-[[5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 43014335
2-[[5-(4-ethoxyphenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-methoxypropan-2-yl)acetamide
CID 42972828
(2R)-N-(2,6-dimethylphenyl)-2-[[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 8996041
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-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)propanamide
CID 55418652
(2S)-N-(4-ethoxyphenyl)-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8939105
2-[[5-(4-ethoxyphenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(propylcarbamoyl)acetamide
CID 29319087
N-(5-chloro-2-pyridinyl)-2-[[5-(4-ethoxyphenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16569796
N-(2,6-difluorophenyl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 84826663
N-carbamoyl-2-[[4-(4-ethoxyphenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 42977053
(2S)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methyl-6-propan-2-ylphenyl)propanamide
CID 7895537

Frequently Asked Questions

What is the IUPAC name of N-(2,6-dimethylphenyl)-2-[[5-(4-ethoxyphenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The IUPAC name of N-(2,6-dimethylphenyl)-2-[[5-(4-ethoxyphenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 43014841) is N-(2,6-dimethylphenyl)-2-[[5-(4-ethoxyphenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide.
What is the SMILES notation for N-(2,6-dimethylphenyl)-2-[[5-(4-ethoxyphenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The canonical SMILES for N-(2,6-dimethylphenyl)-2-[[5-(4-ethoxyphenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide is CCOc1ccc(-c2nnc(SC(C)C(=O)Nc3c(C)cccc3C)n2-c2ccccc2F)cc1.
What is the InChIKey of N-(2,6-dimethylphenyl)-2-[[5-(4-ethoxyphenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The InChIKey is JACHALXXUNAKJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN4O2S/c1-5-34-21-15-13-20(14-16-21)25-30-31-27(32(25)23-12-7-6-11-22(23)28)35-19(4)26(33)29-24-17(2)9-8-10-18(24)3/h6-16,19H,5H2,1-4H3,(H,29,33).
What are the key properties of N-(2,6-dimethylphenyl)-2-[[5-(4-ethoxyphenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
N-(2,6-dimethylphenyl)-2-[[5-(4-ethoxyphenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 490.60 g/mol, XLogP of 6.21, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dimethylphenyl)-2-[[5-(4-ethoxyphenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 43014841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).