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

C20H21N7OS — CID 7522034

IUPAC2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]-1-naphthalen-1-ylethanone
SMILESCCNc1nc(NCC)n2c(SCC(=O)c3cccc4ccccc34)nnc2n1
InChIInChI=1S/C20H21N7OS/c1-3-21-17-23-18(22-4-2)27-19(24-17)25-26-20(27)29-12-16(28)15-11-7-9-13-8-5-6-10-14(13)15/h5-11H,3-4,12H2,1-2H3,(H2,21,22,23,24,25)
InChIKeyXWOQQJFCKFTOSH-UHFFFAOYSA-N
MW407.50 g/mol
LogP3.51
Rot. Bonds8

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

2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]-1-naphthalen-1-ylethanone (PubChem CID 7522034) has the molecular formula C20H21N7OS and a molecular weight of 407.50 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]-1-naphthalen-1-ylethanone.

Molecular Properties

Compound Name2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]-1-naphthalen-1-ylethanone
PubChem CID7522034
Molecular FormulaC20H21N7OS
Molecular Weight407.50 g/mol
Exact Mass407.15
IUPAC Name2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]-1-naphthalen-1-ylethanone
SMILESCCNc1nc(NCC)n2c(SCC(=O)c3cccc4ccccc34)nnc2n1
InChIInChI=1S/C20H21N7OS/c1-3-21-17-23-18(22-4-2)27-19(24-17)25-26-20(27)29-12-16(28)15-11-7-9-13-8-5-6-10-14(13)15/h5-11H,3-4,12H2,1-2H3,(H2,21,22,23,24,25)
InChIKeyXWOQQJFCKFTOSH-UHFFFAOYSA-N
XLogP3.51
TPSA97.10 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.50
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]-1-naphthalen-1-ylethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]-1-(3-bromophenyl)ethanone
CID 18575196
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]-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]-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-(2-chlorophenyl)acetamide
CID 7287263
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-[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-[4-[(2R)-butan-2-yl]phenyl]acetamide
CID 2339956
2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]-N-[3-(2-oxoimidazolidin-1-yl)phenyl]acetamide
CID 55865345
N-[3-(1H-benzimidazol-2-yl)propyl]-2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]acetamide
CID 55857719
2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]-N-[(6-imidazol-1-yl-3-pyridinyl)methyl]acetamide
CID 55856817

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]-1-naphthalen-1-ylethanone?
The IUPAC name of 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) is 2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]-1-naphthalen-1-ylethanone.
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]-1-naphthalen-1-ylethanone?
The canonical SMILES for 2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]-1-naphthalen-1-ylethanone is CCNc1nc(NCC)n2c(SCC(=O)c3cccc4ccccc34)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]-1-naphthalen-1-ylethanone?
The InChIKey is XWOQQJFCKFTOSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N7OS/c1-3-21-17-23-18(22-4-2)27-19(24-17)25-26-20(27)29-12-16(28)15-11-7-9-13-8-5-6-10-14(13)15/h5-11H,3-4,12H2,1-2H3,(H2,21,22,23,24,25).
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]-1-naphthalen-1-ylethanone?
2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]-1-naphthalen-1-ylethanone has a molecular weight of 407.50 g/mol, XLogP of 3.51, 8 rotatable bonds, 2 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]-1-naphthalen-1-ylethanone is sourced from PubChem (CID 7522034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).