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

C27H26N4O3S — CID 3138480

IUPACN-(4-acetylphenyl)-2-[[5-(2-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCOc1ccccc1-c1nnc(SC(C)C(=O)Nc2ccc(C(C)=O)cc2)n1-c1ccc(C)cc1
InChIInChI=1S/C27H26N4O3S/c1-17-9-15-22(16-10-17)31-25(23-7-5-6-8-24(23)34-4)29-30-27(31)35-19(3)26(33)28-21-13-11-20(12-14-21)18(2)32/h5-16,19H,1-4H3,(H,28,33)
InChIKeyWGSQZVVWGGMPOZ-UHFFFAOYSA-N
MW486.60 g/mol
LogP5.57
Rot. Bonds8

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

N-(4-acetylphenyl)-2-[[5-(2-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 3138480) has the molecular formula C27H26N4O3S and a molecular weight of 486.60 g/mol. Its IUPAC name is N-(4-acetylphenyl)-2-[[5-(2-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

Compound NameN-(4-acetylphenyl)-2-[[5-(2-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
PubChem CID3138480
Molecular FormulaC27H26N4O3S
Molecular Weight486.60 g/mol
Exact Mass486.17
IUPAC NameN-(4-acetylphenyl)-2-[[5-(2-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCOc1ccccc1-c1nnc(SC(C)C(=O)Nc2ccc(C(C)=O)cc2)n1-c1ccc(C)cc1
InChIInChI=1S/C27H26N4O3S/c1-17-9-15-22(16-10-17)31-25(23-7-5-6-8-24(23)34-4)29-30-27(31)35-19(3)26(33)28-21-13-11-20(12-14-21)18(2)32/h5-16,19H,1-4H3,(H,28,33)
InChIKeyWGSQZVVWGGMPOZ-UHFFFAOYSA-N
XLogP5.57
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.60
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(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-[[4-benzyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 3143498
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-methoxyphenyl)methyl]-2-[[5-(2-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 43014941
(2R)-N-(4-acetylphenyl)-2-[[5-(4-hydroxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 136911514
(2R)-N-(4-acetylphenyl)-2-[[4-(4-methylphenyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 40601477
(2S)-N-(4-acetylphenyl)-2-[[5-[(4-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 1136412
3-(2-methoxyphenyl)-4-(4-methylphenyl)-5-propan-2-ylsulfanyl-1,2,4-triazole
CID 18078336
(2S)-N-(4-acetylphenyl)-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 1128390
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)-2-[[4-(furan-2-ylmethyl)-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)propanamide
CID 1163087
N-(4-acetylphenyl)-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 3167976

Frequently Asked Questions

What is the IUPAC name of N-(4-acetylphenyl)-2-[[5-(2-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The IUPAC name of N-(4-acetylphenyl)-2-[[5-(2-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 3138480) is N-(4-acetylphenyl)-2-[[5-(2-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide.
What is the SMILES notation for N-(4-acetylphenyl)-2-[[5-(2-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The canonical SMILES for N-(4-acetylphenyl)-2-[[5-(2-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide is COc1ccccc1-c1nnc(SC(C)C(=O)Nc2ccc(C(C)=O)cc2)n1-c1ccc(C)cc1.
What is the InChIKey of N-(4-acetylphenyl)-2-[[5-(2-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The InChIKey is WGSQZVVWGGMPOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O3S/c1-17-9-15-22(16-10-17)31-25(23-7-5-6-8-24(23)34-4)29-30-27(31)35-19(3)26(33)28-21-13-11-20(12-14-21)18(2)32/h5-16,19H,1-4H3,(H,28,33).
What are the key properties of N-(4-acetylphenyl)-2-[[5-(2-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
N-(4-acetylphenyl)-2-[[5-(2-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 486.60 g/mol, XLogP of 5.57, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetylphenyl)-2-[[5-(2-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 3138480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).