2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]propanamide

C24H27F3N4O3S — CID 43869799

IUPAC2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]propanamide
SMILESCOc1ccccc1OC(C)c1nnc(SC(C)C(=O)Nc2cccc(C(F)(F)F)c2)n1C(C)C
InChIInChI=1S/C24H27F3N4O3S/c1-14(2)31-21(15(3)34-20-12-7-6-11-19(20)33-5)29-30-23(31)35-16(4)22(32)28-18-10-8-9-17(13-18)24(25,26)27/h6-16H,1-5H3,(H,28,32)
InChIKeyCYXVENKLKHHKBR-UHFFFAOYSA-N
MW508.57 g/mol
LogP6.15
Rot. Bonds9

About 2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]propanamide

2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]propanamide (PubChem CID 43869799) has the molecular formula C24H27F3N4O3S and a molecular weight of 508.57 g/mol. Its IUPAC name is 2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]propanamide.

Molecular Properties

Compound Name2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]propanamide
PubChem CID43869799
Molecular FormulaC24H27F3N4O3S
Molecular Weight508.57 g/mol
Exact Mass508.18
IUPAC Name2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]propanamide
SMILESCOc1ccccc1OC(C)c1nnc(SC(C)C(=O)Nc2cccc(C(F)(F)F)c2)n1C(C)C
InChIInChI=1S/C24H27F3N4O3S/c1-14(2)31-21(15(3)34-20-12-7-6-11-19(20)33-5)29-30-23(31)35-16(4)22(32)28-18-10-8-9-17(13-18)24(25,26)27/h6-16H,1-5H3,(H,28,32)
InChIKeyCYXVENKLKHHKBR-UHFFFAOYSA-N
XLogP6.15
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.57
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[5-[1-(3-methoxyphenoxy)ethyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]propanamide
CID 43883489
2-[[5-[1-(2-fluorophenoxy)ethyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)propanamide
CID 43868093
2-[[5-[1-(2-fluorophenoxy)ethyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide
CID 43868024
N-(3-acetylphenyl)-2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 43868926
2-[[4-ethyl-5-[1-(3-methoxyphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]propanamide
CID 43870162
2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]propanamide
CID 16536151
(2R)-2-(2-methoxyphenoxy)-N-[3-(trifluoromethyl)phenyl]propanamide
CID 40745730
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 43869720
2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide
CID 43869373
N-(3-acetamidophenyl)-2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 43869217
2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]propanamide
CID 18231194
N-(4-fluoro-3-nitrophenyl)-2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 43868895

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]propanamide?
The IUPAC name of 2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]propanamide (CID 43869799) is 2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]propanamide.
What is the SMILES notation for 2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]propanamide?
The canonical SMILES for 2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]propanamide is COc1ccccc1OC(C)c1nnc(SC(C)C(=O)Nc2cccc(C(F)(F)F)c2)n1C(C)C.
What is the InChIKey of 2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]propanamide?
The InChIKey is CYXVENKLKHHKBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3N4O3S/c1-14(2)31-21(15(3)34-20-12-7-6-11-19(20)33-5)29-30-23(31)35-16(4)22(32)28-18-10-8-9-17(13-18)24(25,26)27/h6-16H,1-5H3,(H,28,32).
What are the key properties of 2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]propanamide?
2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]propanamide has a molecular weight of 508.57 g/mol, XLogP of 6.15, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]propanamide is sourced from PubChem (CID 43869799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).