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

C16H20N8OS — CID 4531633

IUPAC2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]-N-phenylacetamide
SMILESCCNc1nc(NCC)n2c(SCC(=O)Nc3ccccc3)nnc2n1
InChIInChI=1S/C16H20N8OS/c1-3-17-13-20-14(18-4-2)24-15(21-13)22-23-16(24)26-10-12(25)19-11-8-6-5-7-9-11/h5-9H,3-4,10H2,1-2H3,(H,19,25)(H2,17,18,20,21,22)
InChIKeyLIGWQMUAAZGCGR-UHFFFAOYSA-N
MW372.46 g/mol
LogP2.11
Rot. Bonds8

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

2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]-N-phenylacetamide (PubChem CID 4531633) has the molecular formula C16H20N8OS and a molecular weight of 372.46 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-phenylacetamide.

Molecular Properties

Compound Name2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]-N-phenylacetamide
PubChem CID4531633
Molecular FormulaC16H20N8OS
Molecular Weight372.46 g/mol
Exact Mass372.15
IUPAC Name2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]-N-phenylacetamide
SMILESCCNc1nc(NCC)n2c(SCC(=O)Nc3ccccc3)nnc2n1
InChIInChI=1S/C16H20N8OS/c1-3-17-13-20-14(18-4-2)24-15(21-13)22-23-16(24)26-10-12(25)19-11-8-6-5-7-9-11/h5-9H,3-4,10H2,1-2H3,(H,19,25)(H2,17,18,20,21,22)
InChIKeyLIGWQMUAAZGCGR-UHFFFAOYSA-N
XLogP2.11
TPSA109.13 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.46
LogP ≤ 52.11
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-{[4-(ethylamino)-6-methoxy-1,3,5-triazin-2-yl]thio}-N-phenylacetamide
CID 2242295
2-[[4-(dimethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]sulfanyl]-N-phenylpropanamide
CID 3155205
2-[6-(dimethylamino)-4-(ethylamino)(1,3,5-triazin-2-ylthio)]-N-phenylpropanami de
CID 3155206
2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-piperidin-1-ylphenyl)propanamide
CID 16305823
5-{[2-oxo-2-(4-phenyl-1-piperazinyl)ethyl]thio}-4-phenyl-4H-1,2,4-triazol-3-amine
CID 980303
Cambridge id 5144174
CID 1069049
N-[4-(diethylamino)phenyl]-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide
CID 2339896
2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-piperidin-1-ylphenyl)acetamide
CID 4789868
2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]-N-(2,5-dimethylphenyl)-2-phenylacetamide
CID 5187795
2-{[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl}-N-(2-fluorophenyl)acetamide
CID 7287262
2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide
CID 7287267
2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
CID 7287268

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-phenylacetamide?
The IUPAC name of 2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]-N-phenylacetamide (CID 4531633) is 2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]-N-phenylacetamide.
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-phenylacetamide?
The canonical SMILES for 2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]-N-phenylacetamide is CCNc1nc(NCC)n2c(SCC(=O)Nc3ccccc3)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-phenylacetamide?
The InChIKey is LIGWQMUAAZGCGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N8OS/c1-3-17-13-20-14(18-4-2)24-15(21-13)22-23-16(24)26-10-12(25)19-11-8-6-5-7-9-11/h5-9H,3-4,10H2,1-2H3,(H,19,25)(H2,17,18,20,21,22).
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-phenylacetamide?
2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]-N-phenylacetamide has a molecular weight of 372.46 g/mol, XLogP of 2.11, 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-phenylacetamide is sourced from PubChem (CID 4531633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).