2-[[4-amino-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2,4-dimethylphenyl)carbamoyl]acetamide

C20H22N6O3S — CID 2485902

IUPAC2-[[4-amino-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2,4-dimethylphenyl)carbamoyl]acetamide
SMILESCOc1ccccc1-c1nnc(SCC(=O)NC(=O)Nc2ccc(C)cc2C)n1N
InChIInChI=1S/C20H22N6O3S/c1-12-8-9-15(13(2)10-12)22-19(28)23-17(27)11-30-20-25-24-18(26(20)21)14-6-4-5-7-16(14)29-3/h4-10H,11,21H2,1-3H3,(H2,22,23,27,28)
InChIKeyLBQWFVQGABSIAP-UHFFFAOYSA-N
MW426.50 g/mol
LogP2.72
Rot. Bonds6

About 2-[[4-amino-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2,4-dimethylphenyl)carbamoyl]acetamide

2-[[4-amino-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2,4-dimethylphenyl)carbamoyl]acetamide (PubChem CID 2485902) has the molecular formula C20H22N6O3S and a molecular weight of 426.50 g/mol. Its IUPAC name is 2-[[4-amino-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2,4-dimethylphenyl)carbamoyl]acetamide.

Molecular Properties

Compound Name2-[[4-amino-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2,4-dimethylphenyl)carbamoyl]acetamide
PubChem CID2485902
Molecular FormulaC20H22N6O3S
Molecular Weight426.50 g/mol
Exact Mass426.15
IUPAC Name2-[[4-amino-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2,4-dimethylphenyl)carbamoyl]acetamide
SMILESCOc1ccccc1-c1nnc(SCC(=O)NC(=O)Nc2ccc(C)cc2C)n1N
InChIInChI=1S/C20H22N6O3S/c1-12-8-9-15(13(2)10-12)22-19(28)23-17(27)11-30-20-25-24-18(26(20)21)14-6-4-5-7-16(14)29-3/h4-10H,11,21H2,1-3H3,(H2,22,23,27,28)
InChIKeyLBQWFVQGABSIAP-UHFFFAOYSA-N
XLogP2.72
TPSA124.16 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.50
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

N-(2,4-dimethylphenyl)-2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3167179
2-[[4-amino-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 2478967
2-[[4-amino-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dibromo-4-methylphenyl)acetamide
CID 3713541
2-[[4-amino-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chloro-2-fluorophenyl)acetamide
CID 2398878
2-[[4-amino-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-bromo-2-chlorophenyl)acetamide
CID 55464666
N-(2-acetylphenyl)-2-[[4-amino-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2705874
2-[[4-amino-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-benzylphenyl)acetamide
CID 2705866
N-(4-methoxy-2-methylphenyl)-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 9422401
2-[[4-amino-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-tert-butylphenyl)acetamide
CID 40621304
N-(3-acetylphenyl)-2-[[4-amino-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2399177
2-[[4-amino-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methyl-1,2-oxazol-5-yl)acetamide
CID 16591060
2-[[4-amino-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-butan-2-ylphenyl)acetamide
CID 3973411

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2,4-dimethylphenyl)carbamoyl]acetamide?
The IUPAC name of 2-[[4-amino-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2,4-dimethylphenyl)carbamoyl]acetamide (CID 2485902) is 2-[[4-amino-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2,4-dimethylphenyl)carbamoyl]acetamide.
What is the SMILES notation for 2-[[4-amino-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2,4-dimethylphenyl)carbamoyl]acetamide?
The canonical SMILES for 2-[[4-amino-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2,4-dimethylphenyl)carbamoyl]acetamide is COc1ccccc1-c1nnc(SCC(=O)NC(=O)Nc2ccc(C)cc2C)n1N.
What is the InChIKey of 2-[[4-amino-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2,4-dimethylphenyl)carbamoyl]acetamide?
The InChIKey is LBQWFVQGABSIAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O3S/c1-12-8-9-15(13(2)10-12)22-19(28)23-17(27)11-30-20-25-24-18(26(20)21)14-6-4-5-7-16(14)29-3/h4-10H,11,21H2,1-3H3,(H2,22,23,27,28).
What are the key properties of 2-[[4-amino-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2,4-dimethylphenyl)carbamoyl]acetamide?
2-[[4-amino-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2,4-dimethylphenyl)carbamoyl]acetamide has a molecular weight of 426.50 g/mol, XLogP of 2.72, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2,4-dimethylphenyl)carbamoyl]acetamide is sourced from PubChem (CID 2485902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).