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

C17H21ClN8O2S — CID 18575177

IUPAC2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]-N-(5-chloro-2-methoxyphenyl)acetamide
SMILESCCNc1nc(NCC)n2c(SCC(=O)Nc3cc(Cl)ccc3OC)nnc2n1
InChIInChI=1S/C17H21ClN8O2S/c1-4-19-14-22-15(20-5-2)26-16(23-14)24-25-17(26)29-9-13(27)21-11-8-10(18)6-7-12(11)28-3/h6-8H,4-5,9H2,1-3H3,(H,21,27)(H2,19,20,22,23,24)
InChIKeyOHZWMOPKDCCRHJ-UHFFFAOYSA-N
MW436.93 g/mol
LogP2.78
Rot. Bonds9

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

2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]-N-(5-chloro-2-methoxyphenyl)acetamide (PubChem CID 18575177) has the molecular formula C17H21ClN8O2S and a molecular weight of 436.93 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-(5-chloro-2-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]-N-(5-chloro-2-methoxyphenyl)acetamide
PubChem CID18575177
Molecular FormulaC17H21ClN8O2S
Molecular Weight436.93 g/mol
Exact Mass436.12
IUPAC Name2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]-N-(5-chloro-2-methoxyphenyl)acetamide
SMILESCCNc1nc(NCC)n2c(SCC(=O)Nc3cc(Cl)ccc3OC)nnc2n1
InChIInChI=1S/C17H21ClN8O2S/c1-4-19-14-22-15(20-5-2)26-16(23-14)24-25-17(26)29-9-13(27)21-11-8-10(18)6-7-12(11)28-3/h6-8H,4-5,9H2,1-3H3,(H,21,27)(H2,19,20,22,23,24)
InChIKeyOHZWMOPKDCCRHJ-UHFFFAOYSA-N
XLogP2.78
TPSA118.36 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.93
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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]-N-(5-chloro-2-methoxyphenyl)acetamide with MolForge

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

Launch Full Analysis

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-(5-chloro-2-methoxyphenyl)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-(5-chloro-2-methoxyphenyl)acetamide (CID 18575177) is 2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]-N-(5-chloro-2-methoxyphenyl)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-(5-chloro-2-methoxyphenyl)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-(5-chloro-2-methoxyphenyl)acetamide is CCNc1nc(NCC)n2c(SCC(=O)Nc3cc(Cl)ccc3OC)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-(5-chloro-2-methoxyphenyl)acetamide?
The InChIKey is OHZWMOPKDCCRHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN8O2S/c1-4-19-14-22-15(20-5-2)26-16(23-14)24-25-17(26)29-9-13(27)21-11-8-10(18)6-7-12(11)28-3/h6-8H,4-5,9H2,1-3H3,(H,21,27)(H2,19,20,22,23,24).
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-(5-chloro-2-methoxyphenyl)acetamide?
2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]-N-(5-chloro-2-methoxyphenyl)acetamide has a molecular weight of 436.93 g/mol, XLogP of 2.78, 9 rotatable bonds, 3 hydrogen bond donors, and 10 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-(5-chloro-2-methoxyphenyl)acetamide is sourced from PubChem (CID 18575177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).