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

C22H24N4O3S — CID 3919948

IUPAC3-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(4-methylphenyl)propanamide
SMILESCOc1ccc(C(=O)CSc2nnc(CCC(=O)Nc3ccc(C)cc3)n2C)cc1
InChIInChI=1S/C22H24N4O3S/c1-15-4-8-17(9-5-15)23-21(28)13-12-20-24-25-22(26(20)2)30-14-19(27)16-6-10-18(29-3)11-7-16/h4-11H,12-14H2,1-3H3,(H,23,28)
InChIKeyVMVZFOGTMBJIJS-UHFFFAOYSA-N
MW424.53 g/mol
LogP3.68
Rot. Bonds9

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

3-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(4-methylphenyl)propanamide (PubChem CID 3919948) has the molecular formula C22H24N4O3S and a molecular weight of 424.53 g/mol. Its IUPAC name is 3-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(4-methylphenyl)propanamide.

Molecular Properties

Compound Name3-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(4-methylphenyl)propanamide
PubChem CID3919948
Molecular FormulaC22H24N4O3S
Molecular Weight424.53 g/mol
Exact Mass424.16
IUPAC Name3-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(4-methylphenyl)propanamide
SMILESCOc1ccc(C(=O)CSc2nnc(CCC(=O)Nc3ccc(C)cc3)n2C)cc1
InChIInChI=1S/C22H24N4O3S/c1-15-4-8-17(9-5-15)23-21(28)13-12-20-24-25-22(26(20)2)30-14-19(27)16-6-10-18(29-3)11-7-16/h4-11H,12-14H2,1-3H3,(H,23,28)
InChIKeyVMVZFOGTMBJIJS-UHFFFAOYSA-N
XLogP3.68
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.53
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(4-fluorophenyl)-3-[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]propanamide
CID 4561006
N-(2-methoxyphenyl)-3-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]propanamide
CID 4288706
N-(4-methoxyphenyl)-3-[4-methyl-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propanamide
CID 4203727
N-(4-chlorophenyl)-2-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetamide
CID 4679213
N-(2,4-dimethylphenyl)-2-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetamide
CID 5233802
2-[[5-[3-(4-methoxy-2-methylphenyl)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 5037547
4-methoxy-N-[[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 126336955
2-[5-(2-amino-2-oxoethyl)sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(4-methoxyphenyl)acetamide
CID 40823617
N-(4-methoxyphenyl)-2-[[4-methyl-5-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 53128206
N-(4-methoxyphenyl)-2-[[4-methyl-5-[(4-methyl-N-methylsulfonylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 46270830
N-[2-[5-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzamide
CID 3424898
2-[[5-[(3,5-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 21165924

Frequently Asked Questions

What is the IUPAC name of 3-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(4-methylphenyl)propanamide?
The IUPAC name of 3-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(4-methylphenyl)propanamide (CID 3919948) is 3-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(4-methylphenyl)propanamide.
What is the SMILES notation for 3-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(4-methylphenyl)propanamide?
The canonical SMILES for 3-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(4-methylphenyl)propanamide is COc1ccc(C(=O)CSc2nnc(CCC(=O)Nc3ccc(C)cc3)n2C)cc1.
What is the InChIKey of 3-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(4-methylphenyl)propanamide?
The InChIKey is VMVZFOGTMBJIJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O3S/c1-15-4-8-17(9-5-15)23-21(28)13-12-20-24-25-22(26(20)2)30-14-19(27)16-6-10-18(29-3)11-7-16/h4-11H,12-14H2,1-3H3,(H,23,28).
What are the key properties of 3-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(4-methylphenyl)propanamide?
3-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(4-methylphenyl)propanamide has a molecular weight of 424.53 g/mol, XLogP of 3.68, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(4-methylphenyl)propanamide is sourced from PubChem (CID 3919948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).