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

C18H23N9O2S — CID 18575190

IUPACN-(4-acetamidophenyl)-2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]acetamide
SMILESCCNc1nc(NCC)n2c(SCC(=O)Nc3ccc(NC(C)=O)cc3)nnc2n1
InChIInChI=1S/C18H23N9O2S/c1-4-19-15-23-16(20-5-2)27-17(24-15)25-26-18(27)30-10-14(29)22-13-8-6-12(7-9-13)21-11(3)28/h6-9H,4-5,10H2,1-3H3,(H,21,28)(H,22,29)(H2,19,20,23,24,25)
InChIKeyCGHNGKOPMLDOQA-UHFFFAOYSA-N
MW429.51 g/mol
LogP2.07
Rot. Bonds9

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

N-(4-acetamidophenyl)-2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]acetamide (PubChem CID 18575190) has the molecular formula C18H23N9O2S and a molecular weight of 429.51 g/mol. Its IUPAC name is N-(4-acetamidophenyl)-2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-acetamidophenyl)-2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]acetamide
PubChem CID18575190
Molecular FormulaC18H23N9O2S
Molecular Weight429.51 g/mol
Exact Mass429.17
IUPAC NameN-(4-acetamidophenyl)-2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]acetamide
SMILESCCNc1nc(NCC)n2c(SCC(=O)Nc3ccc(NC(C)=O)cc3)nnc2n1
InChIInChI=1S/C18H23N9O2S/c1-4-19-15-23-16(20-5-2)27-17(24-15)25-26-18(27)30-10-14(29)22-13-8-6-12(7-9-13)21-11(3)28/h6-9H,4-5,10H2,1-3H3,(H,21,28)(H,22,29)(H2,19,20,23,24,25)
InChIKeyCGHNGKOPMLDOQA-UHFFFAOYSA-N
XLogP2.07
TPSA138.23 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.51
LogP ≤ 52.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

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
N-[4-(diethylamino)phenyl]-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide
CID 2339896
2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]-N-phenylacetamide
CID 4531633
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-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
N-(4-piperidin-1-ylphenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7603409
2-((5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl)thio)-N-(4-bromo-2-fluorophenyl)acetamide
CID 18575180

Frequently Asked Questions

What is the IUPAC name of N-(4-acetamidophenyl)-2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(4-acetamidophenyl)-2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]acetamide (CID 18575190) is N-(4-acetamidophenyl)-2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(4-acetamidophenyl)-2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(4-acetamidophenyl)-2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]acetamide is CCNc1nc(NCC)n2c(SCC(=O)Nc3ccc(NC(C)=O)cc3)nnc2n1.
What is the InChIKey of N-(4-acetamidophenyl)-2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]acetamide?
The InChIKey is CGHNGKOPMLDOQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N9O2S/c1-4-19-15-23-16(20-5-2)27-17(24-15)25-26-18(27)30-10-14(29)22-13-8-6-12(7-9-13)21-11(3)28/h6-9H,4-5,10H2,1-3H3,(H,21,28)(H,22,29)(H2,19,20,23,24,25).
What are the key properties of N-(4-acetamidophenyl)-2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]acetamide?
N-(4-acetamidophenyl)-2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]acetamide has a molecular weight of 429.51 g/mol, XLogP of 2.07, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetamidophenyl)-2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 18575190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).