2-[[4-amino-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-methylphenoxy)phenyl]acetamide

C25H25N5O4S — CID 24571174

IUPAC2-[[4-amino-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-methylphenoxy)phenyl]acetamide
SMILESCOc1ccc(-c2nnc(SCC(=O)Nc3ccccc3Oc3ccc(C)cc3)n2N)cc1OC
InChIInChI=1S/C25H25N5O4S/c1-16-8-11-18(12-9-16)34-20-7-5-4-6-19(20)27-23(31)15-35-25-29-28-24(30(25)26)17-10-13-21(32-2)22(14-17)33-3/h4-14H,15,26H2,1-3H3,(H,27,31)
InChIKeyHRHMUUFNCDRAEQ-UHFFFAOYSA-N
MW491.57 g/mol
LogP4.51
Rot. Bonds9

About 2-[[4-amino-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-methylphenoxy)phenyl]acetamide

2-[[4-amino-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-methylphenoxy)phenyl]acetamide (PubChem CID 24571174) has the molecular formula C25H25N5O4S and a molecular weight of 491.57 g/mol. Its IUPAC name is 2-[[4-amino-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-methylphenoxy)phenyl]acetamide.

Molecular Properties

Compound Name2-[[4-amino-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-methylphenoxy)phenyl]acetamide
PubChem CID24571174
Molecular FormulaC25H25N5O4S
Molecular Weight491.57 g/mol
Exact Mass491.16
IUPAC Name2-[[4-amino-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-methylphenoxy)phenyl]acetamide
SMILESCOc1ccc(-c2nnc(SCC(=O)Nc3ccccc3Oc3ccc(C)cc3)n2N)cc1OC
InChIInChI=1S/C25H25N5O4S/c1-16-8-11-18(12-9-16)34-20-7-5-4-6-19(20)27-23(31)15-35-25-29-28-24(30(25)26)17-10-13-21(32-2)22(14-17)33-3/h4-14H,15,26H2,1-3H3,(H,27,31)
InChIKeyHRHMUUFNCDRAEQ-UHFFFAOYSA-N
XLogP4.51
TPSA113.52 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.57
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

2-[[4-amino-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 2043600
2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenoxyphenyl)acetamide
CID 71904896
2-[(4-amino-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 7579612
2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenoxyphenyl)acetamide
CID 9273045
2-[[4-amino-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dibromo-4-methylphenyl)acetamide
CID 1398565
2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 988935
N-(5-acetamido-2-methoxyphenyl)-2-[[4-amino-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2034640
2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(difluoromethylsulfanyl)phenyl]acetamide
CID 16599554
2-[[4-amino-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 2588208
2-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 29312227
2-[[4-amino-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chloro-2-methoxy-5-methylphenyl)acetamide
CID 4310201
2-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 7673580

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-methylphenoxy)phenyl]acetamide?
The IUPAC name of 2-[[4-amino-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-methylphenoxy)phenyl]acetamide (CID 24571174) is 2-[[4-amino-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-methylphenoxy)phenyl]acetamide.
What is the SMILES notation for 2-[[4-amino-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-methylphenoxy)phenyl]acetamide?
The canonical SMILES for 2-[[4-amino-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-methylphenoxy)phenyl]acetamide is COc1ccc(-c2nnc(SCC(=O)Nc3ccccc3Oc3ccc(C)cc3)n2N)cc1OC.
What is the InChIKey of 2-[[4-amino-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-methylphenoxy)phenyl]acetamide?
The InChIKey is HRHMUUFNCDRAEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O4S/c1-16-8-11-18(12-9-16)34-20-7-5-4-6-19(20)27-23(31)15-35-25-29-28-24(30(25)26)17-10-13-21(32-2)22(14-17)33-3/h4-14H,15,26H2,1-3H3,(H,27,31).
What are the key properties of 2-[[4-amino-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-methylphenoxy)phenyl]acetamide?
2-[[4-amino-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-methylphenoxy)phenyl]acetamide has a molecular weight of 491.57 g/mol, XLogP of 4.51, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-methylphenoxy)phenyl]acetamide is sourced from PubChem (CID 24571174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).