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

C25H21F3N4O2S — CID 43867651

IUPACN-(2,4-difluorophenyl)-2-[[5-[1-(2-fluorophenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCC(Sc1nnc(C(C)Oc2ccccc2F)n1-c1ccccc1)C(=O)Nc1ccc(F)cc1F
InChIInChI=1S/C25H21F3N4O2S/c1-15(34-22-11-7-6-10-19(22)27)23-30-31-25(32(23)18-8-4-3-5-9-18)35-16(2)24(33)29-21-13-12-17(26)14-20(21)28/h3-16H,1-2H3,(H,29,33)
InChIKeyDNHFQIZMYGMCFJ-UHFFFAOYSA-N
MW498.53 g/mol
LogP5.94
Rot. Bonds8

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

N-(2,4-difluorophenyl)-2-[[5-[1-(2-fluorophenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 43867651) has the molecular formula C25H21F3N4O2S and a molecular weight of 498.53 g/mol. Its IUPAC name is N-(2,4-difluorophenyl)-2-[[5-[1-(2-fluorophenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

Compound NameN-(2,4-difluorophenyl)-2-[[5-[1-(2-fluorophenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
PubChem CID43867651
Molecular FormulaC25H21F3N4O2S
Molecular Weight498.53 g/mol
Exact Mass498.13
IUPAC NameN-(2,4-difluorophenyl)-2-[[5-[1-(2-fluorophenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCC(Sc1nnc(C(C)Oc2ccccc2F)n1-c1ccccc1)C(=O)Nc1ccc(F)cc1F
InChIInChI=1S/C25H21F3N4O2S/c1-15(34-22-11-7-6-10-19(22)27)23-30-31-25(32(23)18-8-4-3-5-9-18)35-16(2)24(33)29-21-13-12-17(26)14-20(21)28/h3-16H,1-2H3,(H,29,33)
InChIKeyDNHFQIZMYGMCFJ-UHFFFAOYSA-N
XLogP5.94
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.53
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[5-[1-(4-fluorophenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)propanamide
CID 43868298
2-[[5-[1-(2-chlorophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-difluorophenyl)propanamide
CID 43884596
2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide
CID 43869373
2-[[5-[1-(2-fluorophenoxy)ethyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide
CID 43868024
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-chlorophenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)propanamide
CID 43884858
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-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 51234160
N-(2-fluorophenyl)-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 4802783
N-(2,4-difluorophenyl)-2-[[5-[1-(4-methoxyphenoxy)ethyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 43884320
N-(4-cyanophenyl)-2-[[5-[1-(4-fluorophenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 43868271
N-(2,4-difluorophenyl)-2-[[4-ethyl-5-[1-(3-methoxyphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 43870091

Frequently Asked Questions

What is the IUPAC name of N-(2,4-difluorophenyl)-2-[[5-[1-(2-fluorophenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The IUPAC name of N-(2,4-difluorophenyl)-2-[[5-[1-(2-fluorophenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 43867651) is N-(2,4-difluorophenyl)-2-[[5-[1-(2-fluorophenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide.
What is the SMILES notation for N-(2,4-difluorophenyl)-2-[[5-[1-(2-fluorophenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The canonical SMILES for N-(2,4-difluorophenyl)-2-[[5-[1-(2-fluorophenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide is CC(Sc1nnc(C(C)Oc2ccccc2F)n1-c1ccccc1)C(=O)Nc1ccc(F)cc1F.
What is the InChIKey of N-(2,4-difluorophenyl)-2-[[5-[1-(2-fluorophenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The InChIKey is DNHFQIZMYGMCFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N4O2S/c1-15(34-22-11-7-6-10-19(22)27)23-30-31-25(32(23)18-8-4-3-5-9-18)35-16(2)24(33)29-21-13-12-17(26)14-20(21)28/h3-16H,1-2H3,(H,29,33).
What are the key properties of N-(2,4-difluorophenyl)-2-[[5-[1-(2-fluorophenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
N-(2,4-difluorophenyl)-2-[[5-[1-(2-fluorophenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 498.53 g/mol, XLogP of 5.94, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-difluorophenyl)-2-[[5-[1-(2-fluorophenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 43867651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).