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

C25H22F2N4O3S — CID 43014903

IUPACN-(2,4-difluorophenyl)-2-[[5-(2-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCOc1ccc(-n2c(SC(C)C(=O)Nc3ccc(F)cc3F)nnc2-c2ccccc2OC)cc1
InChIInChI=1S/C25H22F2N4O3S/c1-15(24(32)28-21-13-8-16(26)14-20(21)27)35-25-30-29-23(19-6-4-5-7-22(19)34-3)31(25)17-9-11-18(33-2)12-10-17/h4-15H,1-3H3,(H,28,32)
InChIKeyBGTSAYMRKWNASC-UHFFFAOYSA-N
MW496.54 g/mol
LogP5.35
Rot. Bonds8

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

N-(2,4-difluorophenyl)-2-[[5-(2-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 43014903) has the molecular formula C25H22F2N4O3S and a molecular weight of 496.54 g/mol. Its IUPAC name is N-(2,4-difluorophenyl)-2-[[5-(2-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

Compound NameN-(2,4-difluorophenyl)-2-[[5-(2-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
PubChem CID43014903
Molecular FormulaC25H22F2N4O3S
Molecular Weight496.54 g/mol
Exact Mass496.14
IUPAC NameN-(2,4-difluorophenyl)-2-[[5-(2-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCOc1ccc(-n2c(SC(C)C(=O)Nc3ccc(F)cc3F)nnc2-c2ccccc2OC)cc1
InChIInChI=1S/C25H22F2N4O3S/c1-15(24(32)28-21-13-8-16(26)14-20(21)27)35-25-30-29-23(19-6-4-5-7-22(19)34-3)31(25)17-9-11-18(33-2)12-10-17/h4-15H,1-3H3,(H,28,32)
InChIKeyBGTSAYMRKWNASC-UHFFFAOYSA-N
XLogP5.35
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.54
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[5-(2-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 46622697
(2R)-N-(2,4-difluorophenyl)-2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8934644
N-(2,4-difluorophenyl)-2-[1-(4-methoxyphenyl)imidazol-2-yl]sulfanylpropanamide
CID 46625433
N-(2,4-difluorophenyl)-2-[[5-[1-(2-fluorophenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 43867651
2-[[5-(2-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methyl-1,2-oxazol-5-yl)propanamide
CID 24604117
N-(2,4-difluorophenyl)-2-[[5-[1-(4-methoxyphenoxy)ethyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 43884320
(2R)-N-(2,4-difluorophenyl)-2-(4-methoxyphenyl)sulfanylpropanamide
CID 9063439
(2R)-N-(3-chlorophenyl)-2-[[5-(2-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 2409555
N-(4-acetylphenyl)-2-[[5-(2-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 3138480
N-(2,4-difluorophenyl)-2-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanamide
CID 16567171
(2S)-2-[[4-cyclohexyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)propanamide
CID 40956715
N-(2-cyanophenyl)-2-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 112781824

Frequently Asked Questions

What is the IUPAC name of N-(2,4-difluorophenyl)-2-[[5-(2-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The IUPAC name of N-(2,4-difluorophenyl)-2-[[5-(2-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 43014903) is N-(2,4-difluorophenyl)-2-[[5-(2-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide.
What is the SMILES notation for N-(2,4-difluorophenyl)-2-[[5-(2-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The canonical SMILES for N-(2,4-difluorophenyl)-2-[[5-(2-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide is COc1ccc(-n2c(SC(C)C(=O)Nc3ccc(F)cc3F)nnc2-c2ccccc2OC)cc1.
What is the InChIKey of N-(2,4-difluorophenyl)-2-[[5-(2-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The InChIKey is BGTSAYMRKWNASC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F2N4O3S/c1-15(24(32)28-21-13-8-16(26)14-20(21)27)35-25-30-29-23(19-6-4-5-7-22(19)34-3)31(25)17-9-11-18(33-2)12-10-17/h4-15H,1-3H3,(H,28,32).
What are the key properties of N-(2,4-difluorophenyl)-2-[[5-(2-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
N-(2,4-difluorophenyl)-2-[[5-(2-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 496.54 g/mol, XLogP of 5.35, 8 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-(2-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 43014903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).