2-(furan-2-yl)-5-[4-[(2-methylsulfanylthiophen-3-yl)methyl]piperazin-1-yl]-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine

C18H20N8OS2 — CID 11487190

IUPAC2-(furan-2-yl)-5-[4-[(2-methylsulfanylthiophen-3-yl)methyl]piperazin-1-yl]-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine
SMILESCSc1sccc1CN1CCN(c2nc(N)n3nc(-c4ccco4)nc3n2)CC1
InChIInChI=1S/C18H20N8OS2/c1-28-15-12(4-10-29-15)11-24-5-7-25(8-6-24)17-21-16(19)26-18(22-17)20-14(23-26)13-3-2-9-27-13/h2-4,9-10H,5-8,11H2,1H3,(H2,19,20,21,22,23)
InChIKeySQYCMFDPNZUWLY-UHFFFAOYSA-N
MW428.55 g/mol
LogP2.47
Rot. Bonds5

About 2-(furan-2-yl)-5-[4-[(2-methylsulfanylthiophen-3-yl)methyl]piperazin-1-yl]-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine

2-(furan-2-yl)-5-[4-[(2-methylsulfanylthiophen-3-yl)methyl]piperazin-1-yl]-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine (PubChem CID 11487190) has the molecular formula C18H20N8OS2 and a molecular weight of 428.55 g/mol. Its IUPAC name is 2-(furan-2-yl)-5-[4-[(2-methylsulfanylthiophen-3-yl)methyl]piperazin-1-yl]-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine.

Molecular Properties

Compound Name2-(furan-2-yl)-5-[4-[(2-methylsulfanylthiophen-3-yl)methyl]piperazin-1-yl]-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine
PubChem CID11487190
Molecular FormulaC18H20N8OS2
Molecular Weight428.55 g/mol
Exact Mass428.12
IUPAC Name2-(furan-2-yl)-5-[4-[(2-methylsulfanylthiophen-3-yl)methyl]piperazin-1-yl]-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine
SMILESCSc1sccc1CN1CCN(c2nc(N)n3nc(-c4ccco4)nc3n2)CC1
InChIInChI=1S/C18H20N8OS2/c1-28-15-12(4-10-29-15)11-24-5-7-25(8-6-24)17-21-16(19)26-18(22-17)20-14(23-26)13-3-2-9-27-13/h2-4,9-10H,5-8,11H2,1H3,(H2,19,20,21,22,23)
InChIKeySQYCMFDPNZUWLY-UHFFFAOYSA-N
XLogP2.47
TPSA101.61 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.55
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 2-(furan-2-yl)-5-[4-[(2-methylsulfanylthiophen-3-yl)methyl]piperazin-1-yl]-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(furan-2-yl)-5-[4-[(2-methylsulfanylthiophen-3-yl)methyl]piperazin-1-yl]-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine?
The IUPAC name of 2-(furan-2-yl)-5-[4-[(2-methylsulfanylthiophen-3-yl)methyl]piperazin-1-yl]-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine (CID 11487190) is 2-(furan-2-yl)-5-[4-[(2-methylsulfanylthiophen-3-yl)methyl]piperazin-1-yl]-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine.
What is the SMILES notation for 2-(furan-2-yl)-5-[4-[(2-methylsulfanylthiophen-3-yl)methyl]piperazin-1-yl]-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine?
The canonical SMILES for 2-(furan-2-yl)-5-[4-[(2-methylsulfanylthiophen-3-yl)methyl]piperazin-1-yl]-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine is CSc1sccc1CN1CCN(c2nc(N)n3nc(-c4ccco4)nc3n2)CC1.
What is the InChIKey of 2-(furan-2-yl)-5-[4-[(2-methylsulfanylthiophen-3-yl)methyl]piperazin-1-yl]-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine?
The InChIKey is SQYCMFDPNZUWLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N8OS2/c1-28-15-12(4-10-29-15)11-24-5-7-25(8-6-24)17-21-16(19)26-18(22-17)20-14(23-26)13-3-2-9-27-13/h2-4,9-10H,5-8,11H2,1H3,(H2,19,20,21,22,23).
What are the key properties of 2-(furan-2-yl)-5-[4-[(2-methylsulfanylthiophen-3-yl)methyl]piperazin-1-yl]-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine?
2-(furan-2-yl)-5-[4-[(2-methylsulfanylthiophen-3-yl)methyl]piperazin-1-yl]-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine has a molecular weight of 428.55 g/mol, XLogP of 2.47, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(furan-2-yl)-5-[4-[(2-methylsulfanylthiophen-3-yl)methyl]piperazin-1-yl]-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine is sourced from PubChem (CID 11487190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).