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

C21H25N5O4S — CID 2525104

IUPAC2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
SMILESCOc1ccc(-c2nnc(SCC(=O)NCCc3ccc(OC)c(OC)c3)n2N)cc1
InChIInChI=1S/C21H25N5O4S/c1-28-16-7-5-15(6-8-16)20-24-25-21(26(20)22)31-13-19(27)23-11-10-14-4-9-17(29-2)18(12-14)30-3/h4-9,12H,10-11,13,22H2,1-3H3,(H,23,27)
InChIKeyMTQZAHRGXINBOT-UHFFFAOYSA-N
MW443.53 g/mol
LogP2.14
Rot. Bonds10

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

2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide (PubChem CID 2525104) has the molecular formula C21H25N5O4S and a molecular weight of 443.53 g/mol. Its IUPAC name is 2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
PubChem CID2525104
Molecular FormulaC21H25N5O4S
Molecular Weight443.53 g/mol
Exact Mass443.16
IUPAC Name2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
SMILESCOc1ccc(-c2nnc(SCC(=O)NCCc3ccc(OC)c(OC)c3)n2N)cc1
InChIInChI=1S/C21H25N5O4S/c1-28-16-7-5-15(6-8-16)20-24-25-21(26(20)22)31-13-19(27)23-11-10-14-4-9-17(29-2)18(12-14)30-3/h4-9,12H,10-11,13,22H2,1-3H3,(H,23,27)
InChIKeyMTQZAHRGXINBOT-UHFFFAOYSA-N
XLogP2.14
TPSA113.52 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.53
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

2-[[4-amino-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 41219641
2-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 2590804
2-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 7731000
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[5-(3-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3500733
2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide
CID 2524634
2-[(4-amino-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 7196821
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[7-(4-methoxyphenyl)-5,6-dihydroimidazo[2,1-c][1,2,4]triazol-3-yl]sulfanyl]acetamide
CID 27443439
2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-chlorophenyl)ethyl]acetamide
CID 2689525
2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide
CID 1412788
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[1-(2,4-dimethoxyphenyl)tetrazol-5-yl]sulfanylacetamide
CID 1175500
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[7-(4-methoxyphenyl)-11,11-dimethyl-12-oxa-3,4,6,8-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl]sulfanyl]acetamide
CID 1399217
2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide
CID 27956964

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide?
The IUPAC name of 2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide (CID 2525104) is 2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide.
What is the SMILES notation for 2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide?
The canonical SMILES for 2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide is COc1ccc(-c2nnc(SCC(=O)NCCc3ccc(OC)c(OC)c3)n2N)cc1.
What is the InChIKey of 2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide?
The InChIKey is MTQZAHRGXINBOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O4S/c1-28-16-7-5-15(6-8-16)20-24-25-21(26(20)22)31-13-19(27)23-11-10-14-4-9-17(29-2)18(12-14)30-3/h4-9,12H,10-11,13,22H2,1-3H3,(H,23,27).
What are the key properties of 2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide?
2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide has a molecular weight of 443.53 g/mol, XLogP of 2.14, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide is sourced from PubChem (CID 2525104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).