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

C23H26F2N4O3S — CID 43884320

IUPACN-(2,4-difluorophenyl)-2-[[5-[1-(4-methoxyphenoxy)ethyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCOc1ccc(OC(C)c2nnc(SC(C)C(=O)Nc3ccc(F)cc3F)n2C(C)C)cc1
InChIInChI=1S/C23H26F2N4O3S/c1-13(2)29-21(14(3)32-18-9-7-17(31-5)8-10-18)27-28-23(29)33-15(4)22(30)26-20-11-6-16(24)12-19(20)25/h6-15H,1-5H3,(H,26,30)
InChIKeyFPPRYHUBPKFMAZ-UHFFFAOYSA-N
MW476.55 g/mol
LogP5.41
Rot. Bonds9

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

N-(2,4-difluorophenyl)-2-[[5-[1-(4-methoxyphenoxy)ethyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 43884320) has the molecular formula C23H26F2N4O3S and a molecular weight of 476.55 g/mol. Its IUPAC name is N-(2,4-difluorophenyl)-2-[[5-[1-(4-methoxyphenoxy)ethyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

Compound NameN-(2,4-difluorophenyl)-2-[[5-[1-(4-methoxyphenoxy)ethyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
PubChem CID43884320
Molecular FormulaC23H26F2N4O3S
Molecular Weight476.55 g/mol
Exact Mass476.17
IUPAC NameN-(2,4-difluorophenyl)-2-[[5-[1-(4-methoxyphenoxy)ethyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCOc1ccc(OC(C)c2nnc(SC(C)C(=O)Nc3ccc(F)cc3F)n2C(C)C)cc1
InChIInChI=1S/C23H26F2N4O3S/c1-13(2)29-21(14(3)32-18-9-7-17(31-5)8-10-18)27-28-23(29)33-15(4)22(30)26-20-11-6-16(24)12-19(20)25/h6-15H,1-5H3,(H,26,30)
InChIKeyFPPRYHUBPKFMAZ-UHFFFAOYSA-N
XLogP5.41
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.55
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(2,4-difluorophenyl)-2-[[4-ethyl-5-[1-(3-methoxyphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 43870091
N-(2,4-difluorophenyl)-2-[[5-[1-(4-methoxyphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]butanamide
CID 43883660
(2R)-N-(2,4-difluorophenyl)-2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8934644
2-[[5-[1-(3-methoxyphenoxy)ethyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)propanamide
CID 43883444
(2R)-N-(2,4-difluorophenyl)-2-(4-methoxyphenyl)sulfanylpropanamide
CID 9063439
N-(2,4-difluorophenyl)-2-[1-(4-methoxyphenyl)imidazol-2-yl]sulfanylpropanamide
CID 46625433
2-[[5-[1-(2-fluorophenoxy)ethyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)propanamide
CID 43868093
N-(2-fluorophenyl)-2-[[5-[1-(4-methoxyphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 43883865
N-(2,4-difluorophenyl)-2-[[5-(2-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 43014903
N-(2,4-difluorophenyl)-2-[[5-[1-(2-fluorophenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 43867651
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-chlorophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-difluorophenyl)propanamide
CID 43884596

Frequently Asked Questions

What is the IUPAC name of N-(2,4-difluorophenyl)-2-[[5-[1-(4-methoxyphenoxy)ethyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The IUPAC name of N-(2,4-difluorophenyl)-2-[[5-[1-(4-methoxyphenoxy)ethyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 43884320) is N-(2,4-difluorophenyl)-2-[[5-[1-(4-methoxyphenoxy)ethyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide.
What is the SMILES notation for N-(2,4-difluorophenyl)-2-[[5-[1-(4-methoxyphenoxy)ethyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The canonical SMILES for N-(2,4-difluorophenyl)-2-[[5-[1-(4-methoxyphenoxy)ethyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide is COc1ccc(OC(C)c2nnc(SC(C)C(=O)Nc3ccc(F)cc3F)n2C(C)C)cc1.
What is the InChIKey of N-(2,4-difluorophenyl)-2-[[5-[1-(4-methoxyphenoxy)ethyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The InChIKey is FPPRYHUBPKFMAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F2N4O3S/c1-13(2)29-21(14(3)32-18-9-7-17(31-5)8-10-18)27-28-23(29)33-15(4)22(30)26-20-11-6-16(24)12-19(20)25/h6-15H,1-5H3,(H,26,30).
What are the key properties of N-(2,4-difluorophenyl)-2-[[5-[1-(4-methoxyphenoxy)ethyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
N-(2,4-difluorophenyl)-2-[[5-[1-(4-methoxyphenoxy)ethyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 476.55 g/mol, XLogP of 5.41, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-difluorophenyl)-2-[[5-[1-(4-methoxyphenoxy)ethyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 43884320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).