2-[[4-amino-5-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide

C16H23N5O2S — CID 662490

IUPAC2-[[4-amino-5-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide
SMILESCCOc1ccc(-c2nnc(SCC(=O)N(CC)CC)n2N)cc1
InChIInChI=1S/C16H23N5O2S/c1-4-20(5-2)14(22)11-24-16-19-18-15(21(16)17)12-7-9-13(10-8-12)23-6-3/h7-10H,4-6,11,17H2,1-3H3
InChIKeyQFUFXLSEHDOVFI-UHFFFAOYSA-N
MW349.46 g/mol
LogP2.02
Rot. Bonds8

About 2-[[4-amino-5-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide

2-[[4-amino-5-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide (PubChem CID 662490) has the molecular formula C16H23N5O2S and a molecular weight of 349.46 g/mol. Its IUPAC name is 2-[[4-amino-5-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide.

Molecular Properties

Compound Name2-[[4-amino-5-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide
PubChem CID662490
Molecular FormulaC16H23N5O2S
Molecular Weight349.46 g/mol
Exact Mass349.16
IUPAC Name2-[[4-amino-5-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide
SMILESCCOc1ccc(-c2nnc(SCC(=O)N(CC)CC)n2N)cc1
InChIInChI=1S/C16H23N5O2S/c1-4-20(5-2)14(22)11-24-16-19-18-15(21(16)17)12-7-9-13(10-8-12)23-6-3/h7-10H,4-6,11,17H2,1-3H3
InChIKeyQFUFXLSEHDOVFI-UHFFFAOYSA-N
XLogP2.02
TPSA86.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[4-amino-5-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoylacetamide
CID 7561808
2-[[4-amino-5-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-butan-2-yl]acetamide
CID 7561809
2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-benzyl-N-ethylacetamide
CID 7404332
2-[[4-amino-5-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propylacetamide
CID 7561837
2-[[4-amino-5-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-tert-butylacetamide
CID 7561812
2-[[4-amino-5-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)acetamide
CID 78503288
(2R)-2-[[4-amino-5-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7561887
2-[[4-amino-5-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-difluorophenyl)acetamide
CID 7561767
2-[[4-amino-5-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propylphenyl)acetamide
CID 24571663
2-[[4-amino-5-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-benzodioxol-5-yl)acetamide
CID 7561769
2-[[4-amino-5-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S,2S,3S)-2,3-dimethylcyclohexyl]acetamide
CID 11908078
3-[(4-tert-butylphenyl)methylsulfanyl]-5-(4-ethoxyphenyl)-1,2,4-triazol-4-amine
CID 3771171

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide?
The IUPAC name of 2-[[4-amino-5-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide (CID 662490) is 2-[[4-amino-5-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide.
What is the SMILES notation for 2-[[4-amino-5-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide?
The canonical SMILES for 2-[[4-amino-5-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide is CCOc1ccc(-c2nnc(SCC(=O)N(CC)CC)n2N)cc1.
What is the InChIKey of 2-[[4-amino-5-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide?
The InChIKey is QFUFXLSEHDOVFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5O2S/c1-4-20(5-2)14(22)11-24-16-19-18-15(21(16)17)12-7-9-13(10-8-12)23-6-3/h7-10H,4-6,11,17H2,1-3H3.
What are the key properties of 2-[[4-amino-5-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide?
2-[[4-amino-5-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide has a molecular weight of 349.46 g/mol, XLogP of 2.02, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-5-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide is sourced from PubChem (CID 662490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).