2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]-N-(2-chlorophenyl)acetamide

C16H19ClN8OS — CID 7287263

IUPAC2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]-N-(2-chlorophenyl)acetamide
SMILESCCNc1nc(NCC)n2c(SCC(=O)Nc3ccccc3Cl)nnc2n1
InChIInChI=1S/C16H19ClN8OS/c1-3-18-13-21-14(19-4-2)25-15(22-13)23-24-16(25)27-9-12(26)20-11-8-6-5-7-10(11)17/h5-8H,3-4,9H2,1-2H3,(H,20,26)(H2,18,19,21,22,23)
InChIKeyRZKABVLCOJCRAU-UHFFFAOYSA-N
MW406.90 g/mol
LogP2.77
Rot. Bonds8

About 2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]-N-(2-chlorophenyl)acetamide

2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]-N-(2-chlorophenyl)acetamide (PubChem CID 7287263) has the molecular formula C16H19ClN8OS and a molecular weight of 406.90 g/mol. Its IUPAC name is 2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]-N-(2-chlorophenyl)acetamide.

Molecular Properties

Compound Name2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]-N-(2-chlorophenyl)acetamide
PubChem CID7287263
Molecular FormulaC16H19ClN8OS
Molecular Weight406.90 g/mol
Exact Mass406.11
IUPAC Name2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]-N-(2-chlorophenyl)acetamide
SMILESCCNc1nc(NCC)n2c(SCC(=O)Nc3ccccc3Cl)nnc2n1
InChIInChI=1S/C16H19ClN8OS/c1-3-18-13-21-14(19-4-2)25-15(22-13)23-24-16(25)27-9-12(26)20-11-8-6-5-7-10(11)17/h5-8H,3-4,9H2,1-2H3,(H,20,26)(H2,18,19,21,22,23)
InChIKeyRZKABVLCOJCRAU-UHFFFAOYSA-N
XLogP2.77
TPSA109.13 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.90
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_65_B(2)', 'substructure': 'N/A'}

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Related Compounds

2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]-N-(3-chloro-2-methylphenyl)acetamide
CID 7287260
2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]-N-[2-(difluoromethylsulfanyl)phenyl]acetamide
CID 55498715
2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]-N-[2-(difluoromethoxy)phenyl]acetamide
CID 2339950
2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]-N-[4-[(2R)-butan-2-yl]phenyl]acetamide
CID 2339956
dimethyl 5-[[2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate
CID 55317659
2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]-1-naphthalen-1-ylethanone
CID 7522034
2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide
CID 7521963
2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]-N-[2-(2-methylphenoxy)ethyl]acetamide
CID 55954613
2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]-N-(2-naphthalen-1-yloxyethyl)acetamide
CID 55945185
2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]-1-(3,4-dimethoxyphenyl)ethanone
CID 18575195
2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]acetamide
CID 55912047
2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]-N-[4-(4-methylphenoxy)butyl]acetamide
CID 55911528

Frequently Asked Questions

What is the IUPAC name of 2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]-N-(2-chlorophenyl)acetamide?
The IUPAC name of 2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]-N-(2-chlorophenyl)acetamide (CID 7287263) is 2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]-N-(2-chlorophenyl)acetamide.
What is the SMILES notation for 2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]-N-(2-chlorophenyl)acetamide?
The canonical SMILES for 2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]-N-(2-chlorophenyl)acetamide is CCNc1nc(NCC)n2c(SCC(=O)Nc3ccccc3Cl)nnc2n1.
What is the InChIKey of 2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]-N-(2-chlorophenyl)acetamide?
The InChIKey is RZKABVLCOJCRAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN8OS/c1-3-18-13-21-14(19-4-2)25-15(22-13)23-24-16(25)27-9-12(26)20-11-8-6-5-7-10(11)17/h5-8H,3-4,9H2,1-2H3,(H,20,26)(H2,18,19,21,22,23).
What are the key properties of 2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]-N-(2-chlorophenyl)acetamide?
2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]-N-(2-chlorophenyl)acetamide has a molecular weight of 406.90 g/mol, XLogP of 2.77, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]-N-(2-chlorophenyl)acetamide is sourced from PubChem (CID 7287263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).