5-propylsulfanyl-N-[(E)-pyridin-2-ylmethylideneamino]-3-(2-thiophen-2-ylethyl)triazolo[4,5-d]pyrimidin-7-amine

C19H20N8S2 — CID 177402467

IUPAC5-propylsulfanyl-N-[(E)-pyridin-2-ylmethylideneamino]-3-(2-thiophen-2-ylethyl)triazolo[4,5-d]pyrimidin-7-amine
SMILESCCCSc1nc(N/N=C/c2ccccn2)c2nnn(CCc3cccs3)c2n1
InChIInChI=1S/C19H20N8S2/c1-2-11-29-19-22-17(25-21-13-14-6-3-4-9-20-14)16-18(23-19)27(26-24-16)10-8-15-7-5-12-28-15/h3-7,9,12-13H,2,8,10-11H2,1H3,(H,22,23,25)/b21-13+
InChIKeyRKINBTZOXOVNJV-FYJGNVAPSA-N
MW424.56 g/mol
LogP3.87
Rot. Bonds9

About 5-propylsulfanyl-N-[(E)-pyridin-2-ylmethylideneamino]-3-(2-thiophen-2-ylethyl)triazolo[4,5-d]pyrimidin-7-amine

5-propylsulfanyl-N-[(E)-pyridin-2-ylmethylideneamino]-3-(2-thiophen-2-ylethyl)triazolo[4,5-d]pyrimidin-7-amine (PubChem CID 177402467) has the molecular formula C19H20N8S2 and a molecular weight of 424.56 g/mol. Its IUPAC name is 5-propylsulfanyl-N-[(E)-pyridin-2-ylmethylideneamino]-3-(2-thiophen-2-ylethyl)triazolo[4,5-d]pyrimidin-7-amine.

Molecular Properties

Compound Name5-propylsulfanyl-N-[(E)-pyridin-2-ylmethylideneamino]-3-(2-thiophen-2-ylethyl)triazolo[4,5-d]pyrimidin-7-amine
PubChem CID177402467
Molecular FormulaC19H20N8S2
Molecular Weight424.56 g/mol
Exact Mass424.13
IUPAC Name5-propylsulfanyl-N-[(E)-pyridin-2-ylmethylideneamino]-3-(2-thiophen-2-ylethyl)triazolo[4,5-d]pyrimidin-7-amine
SMILESCCCSc1nc(N/N=C/c2ccccn2)c2nnn(CCc3cccs3)c2n1
InChIInChI=1S/C19H20N8S2/c1-2-11-29-19-22-17(25-21-13-14-6-3-4-9-20-14)16-18(23-19)27(26-24-16)10-8-15-7-5-12-28-15/h3-7,9,12-13H,2,8,10-11H2,1H3,(H,22,23,25)/b21-13+
InChIKeyRKINBTZOXOVNJV-FYJGNVAPSA-N
XLogP3.87
TPSA93.77 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.56
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-propylsulfanyl-N-[(E)-pyridin-2-ylmethylideneamino]-3-(2-thiophen-2-ylethyl)triazolo[4,5-d]pyrimidin-7-amine?
The IUPAC name of 5-propylsulfanyl-N-[(E)-pyridin-2-ylmethylideneamino]-3-(2-thiophen-2-ylethyl)triazolo[4,5-d]pyrimidin-7-amine (CID 177402467) is 5-propylsulfanyl-N-[(E)-pyridin-2-ylmethylideneamino]-3-(2-thiophen-2-ylethyl)triazolo[4,5-d]pyrimidin-7-amine.
What is the SMILES notation for 5-propylsulfanyl-N-[(E)-pyridin-2-ylmethylideneamino]-3-(2-thiophen-2-ylethyl)triazolo[4,5-d]pyrimidin-7-amine?
The canonical SMILES for 5-propylsulfanyl-N-[(E)-pyridin-2-ylmethylideneamino]-3-(2-thiophen-2-ylethyl)triazolo[4,5-d]pyrimidin-7-amine is CCCSc1nc(N/N=C/c2ccccn2)c2nnn(CCc3cccs3)c2n1.
What is the InChIKey of 5-propylsulfanyl-N-[(E)-pyridin-2-ylmethylideneamino]-3-(2-thiophen-2-ylethyl)triazolo[4,5-d]pyrimidin-7-amine?
The InChIKey is RKINBTZOXOVNJV-FYJGNVAPSA-N. The full InChI is InChI=1S/C19H20N8S2/c1-2-11-29-19-22-17(25-21-13-14-6-3-4-9-20-14)16-18(23-19)27(26-24-16)10-8-15-7-5-12-28-15/h3-7,9,12-13H,2,8,10-11H2,1H3,(H,22,23,25)/b21-13+.
What are the key properties of 5-propylsulfanyl-N-[(E)-pyridin-2-ylmethylideneamino]-3-(2-thiophen-2-ylethyl)triazolo[4,5-d]pyrimidin-7-amine?
5-propylsulfanyl-N-[(E)-pyridin-2-ylmethylideneamino]-3-(2-thiophen-2-ylethyl)triazolo[4,5-d]pyrimidin-7-amine has a molecular weight of 424.56 g/mol, XLogP of 3.87, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-propylsulfanyl-N-[(E)-pyridin-2-ylmethylideneamino]-3-(2-thiophen-2-ylethyl)triazolo[4,5-d]pyrimidin-7-amine is sourced from PubChem (CID 177402467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).