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

C20H20N6O2S — CID 135552861

IUPAC2-[[4-amino-5-(1H-indol-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethoxyphenyl)acetamide
SMILESCCOc1ccccc1NC(=O)CSc1nnc(-c2cc3ccccc3[nH]2)n1N
InChIInChI=1S/C20H20N6O2S/c1-2-28-17-10-6-5-9-15(17)23-18(27)12-29-20-25-24-19(26(20)21)16-11-13-7-3-4-8-14(13)22-16/h3-11,22H,2,12,21H2,1H3,(H,23,27)
InChIKeyBHHLKGQAYDNJMJ-UHFFFAOYSA-N
MW408.49 g/mol
LogP3.27
Rot. Bonds7

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

2-[[4-amino-5-(1H-indol-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethoxyphenyl)acetamide (PubChem CID 135552861) has the molecular formula C20H20N6O2S and a molecular weight of 408.49 g/mol. Its IUPAC name is 2-[[4-amino-5-(1H-indol-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[[4-amino-5-(1H-indol-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethoxyphenyl)acetamide
PubChem CID135552861
Molecular FormulaC20H20N6O2S
Molecular Weight408.49 g/mol
Exact Mass408.14
IUPAC Name2-[[4-amino-5-(1H-indol-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethoxyphenyl)acetamide
SMILESCCOc1ccccc1NC(=O)CSc1nnc(-c2cc3ccccc3[nH]2)n1N
InChIInChI=1S/C20H20N6O2S/c1-2-28-17-10-6-5-9-15(17)23-18(27)12-29-20-25-24-19(26(20)21)16-11-13-7-3-4-8-14(13)22-16/h3-11,22H,2,12,21H2,1H3,(H,23,27)
InChIKeyBHHLKGQAYDNJMJ-UHFFFAOYSA-N
XLogP3.27
TPSA110.85 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.49
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[[4-amino-5-(1H-indol-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethoxyphenyl)acetamide with MolForge

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Related Compounds

2-[(4-amino-5-benzyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-ethoxyphenyl)acetamide
CID 7590722
2-[[4-amino-5-(3-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide
CID 2024047
N-(2-ethoxyphenyl)-2-[[4-methyl-5-(5-methylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19717630
2-[[4-amino-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 2043600
2-[3-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanyl-5-(3-methylphenyl)-1,2,4-triazol-4-yl]acetamide
CID 39967489
2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2-ethoxyphenyl)acetamide
CID 135495486
2-[(4-amino-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 7579612
N-(2-ethoxyphenyl)-2-[[4-ethyl-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1242048
2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(difluoromethoxy)phenyl]acetamide
CID 78763109
ethyl 2-[[2-[[4-amino-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 7590630
2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(difluoromethoxy)phenyl]acetamide
CID 2603803
N-(2-ethoxyphenyl)-2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide
CID 135466669

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-(1H-indol-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethoxyphenyl)acetamide?
The IUPAC name of 2-[[4-amino-5-(1H-indol-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethoxyphenyl)acetamide (CID 135552861) is 2-[[4-amino-5-(1H-indol-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethoxyphenyl)acetamide.
What is the SMILES notation for 2-[[4-amino-5-(1H-indol-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethoxyphenyl)acetamide?
The canonical SMILES for 2-[[4-amino-5-(1H-indol-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethoxyphenyl)acetamide is CCOc1ccccc1NC(=O)CSc1nnc(-c2cc3ccccc3[nH]2)n1N.
What is the InChIKey of 2-[[4-amino-5-(1H-indol-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethoxyphenyl)acetamide?
The InChIKey is BHHLKGQAYDNJMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6O2S/c1-2-28-17-10-6-5-9-15(17)23-18(27)12-29-20-25-24-19(26(20)21)16-11-13-7-3-4-8-14(13)22-16/h3-11,22H,2,12,21H2,1H3,(H,23,27).
What are the key properties of 2-[[4-amino-5-(1H-indol-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethoxyphenyl)acetamide?
2-[[4-amino-5-(1H-indol-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethoxyphenyl)acetamide has a molecular weight of 408.49 g/mol, XLogP of 3.27, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-5-(1H-indol-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethoxyphenyl)acetamide is sourced from PubChem (CID 135552861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).