2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(2,5-dimethylphenoxy)ethyl]-N-methylacetamide

C15H21N5O2S — CID 46990434

IUPAC2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(2,5-dimethylphenoxy)ethyl]-N-methylacetamide
SMILESCc1ccc(C)c(OCCN(C)C(=O)CSc2n[nH]c(N)n2)c1
InChIInChI=1S/C15H21N5O2S/c1-10-4-5-11(2)12(8-10)22-7-6-20(3)13(21)9-23-15-17-14(16)18-19-15/h4-5,8H,6-7,9H2,1-3H3,(H3,16,17,18,19)
InChIKeyBGANTWDRXQWMAP-UHFFFAOYSA-N
MW335.43 g/mol
LogP1.63
Rot. Bonds7

About 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(2,5-dimethylphenoxy)ethyl]-N-methylacetamide

2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(2,5-dimethylphenoxy)ethyl]-N-methylacetamide (PubChem CID 46990434) has the molecular formula C15H21N5O2S and a molecular weight of 335.43 g/mol. Its IUPAC name is 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(2,5-dimethylphenoxy)ethyl]-N-methylacetamide.

Molecular Properties

Compound Name2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(2,5-dimethylphenoxy)ethyl]-N-methylacetamide
PubChem CID46990434
Molecular FormulaC15H21N5O2S
Molecular Weight335.43 g/mol
Exact Mass335.14
IUPAC Name2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(2,5-dimethylphenoxy)ethyl]-N-methylacetamide
SMILESCc1ccc(C)c(OCCN(C)C(=O)CSc2n[nH]c(N)n2)c1
InChIInChI=1S/C15H21N5O2S/c1-10-4-5-11(2)12(8-10)22-7-6-20(3)13(21)9-23-15-17-14(16)18-19-15/h4-5,8H,6-7,9H2,1-3H3,(H3,16,17,18,19)
InChIKeyBGANTWDRXQWMAP-UHFFFAOYSA-N
XLogP1.63
TPSA97.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(2,5-dimethylphenoxy)ethyl]-N-methylacetamide with MolForge

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Related Compounds

3-(2,5-dimethylphenoxy)-N-(1H-imidazol-2-ylmethyl)-N-methylpropanamide
CID 63939271
2-[[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-methylamino]-N-cyclopropylacetamide
CID 9416949
3-(2,5-dimethylphenoxy)-N,N-dimethylpropanamide
CID 60637180
methyl 3-[3-(2,5-dimethylphenoxy)propanoyl-methylamino]propanoate
CID 61243938
N-[2-(2,5-dimethylphenoxy)ethyl]-N-methyl-4,5,6,7-tetrahydro-1H-pyrazolo[5,4-c]pyridine-3-carboxamide
CID 165425677
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(cyclopenten-1-yl)-N-methylacetamide
CID 43243226
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]acetamide
CID 7704404
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(5-fluoro-2-methoxyphenyl)ethanone
CID 7704457
3-[3-(3,4-dimethylphenoxy)propylsulfanyl]-1H-1,2,4-triazol-5-amine
CID 39063504
N-[2-(3-chlorophenoxy)ethyl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-methylacetamide
CID 55439817
2-(2,5-dimethylphenyl)sulfanyl-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide
CID 64512824
1-(2,3-dihydroindol-1-yl)-2-[[5-[(2,5-dimethylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2394421

Frequently Asked Questions

What is the IUPAC name of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(2,5-dimethylphenoxy)ethyl]-N-methylacetamide?
The IUPAC name of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(2,5-dimethylphenoxy)ethyl]-N-methylacetamide (CID 46990434) is 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(2,5-dimethylphenoxy)ethyl]-N-methylacetamide.
What is the SMILES notation for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(2,5-dimethylphenoxy)ethyl]-N-methylacetamide?
The canonical SMILES for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(2,5-dimethylphenoxy)ethyl]-N-methylacetamide is Cc1ccc(C)c(OCCN(C)C(=O)CSc2n[nH]c(N)n2)c1.
What is the InChIKey of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(2,5-dimethylphenoxy)ethyl]-N-methylacetamide?
The InChIKey is BGANTWDRXQWMAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N5O2S/c1-10-4-5-11(2)12(8-10)22-7-6-20(3)13(21)9-23-15-17-14(16)18-19-15/h4-5,8H,6-7,9H2,1-3H3,(H3,16,17,18,19).
What are the key properties of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(2,5-dimethylphenoxy)ethyl]-N-methylacetamide?
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(2,5-dimethylphenoxy)ethyl]-N-methylacetamide has a molecular weight of 335.43 g/mol, XLogP of 1.63, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(2,5-dimethylphenoxy)ethyl]-N-methylacetamide is sourced from PubChem (CID 46990434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).