3-benzyl-N-[(E)-(4-chlorophenyl)methylideneamino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-7-amine

C21H20ClN7S — CID 134131402

IUPAC3-benzyl-N-[(E)-(4-chlorophenyl)methylideneamino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-7-amine
SMILESCCCSc1nc(N/N=C/c2ccc(Cl)cc2)c2nnn(Cc3ccccc3)c2n1
InChIInChI=1S/C21H20ClN7S/c1-2-12-30-21-24-19(27-23-13-15-8-10-17(22)11-9-15)18-20(25-21)29(28-26-18)14-16-6-4-3-5-7-16/h3-11,13H,2,12,14H2,1H3,(H,24,25,27)/b23-13+
InChIKeyGTLCWYLJPOVSDC-YDZHTSKRSA-N
MW437.96 g/mol
LogP4.87
Rot. Bonds8

About 3-benzyl-N-[(E)-(4-chlorophenyl)methylideneamino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-7-amine

3-benzyl-N-[(E)-(4-chlorophenyl)methylideneamino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-7-amine (PubChem CID 134131402) has the molecular formula C21H20ClN7S and a molecular weight of 437.96 g/mol. Its IUPAC name is 3-benzyl-N-[(E)-(4-chlorophenyl)methylideneamino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-7-amine.

Molecular Properties

Compound Name3-benzyl-N-[(E)-(4-chlorophenyl)methylideneamino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-7-amine
PubChem CID134131402
Molecular FormulaC21H20ClN7S
Molecular Weight437.96 g/mol
Exact Mass437.12
IUPAC Name3-benzyl-N-[(E)-(4-chlorophenyl)methylideneamino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-7-amine
SMILESCCCSc1nc(N/N=C/c2ccc(Cl)cc2)c2nnn(Cc3ccccc3)c2n1
InChIInChI=1S/C21H20ClN7S/c1-2-12-30-21-24-19(27-23-13-15-8-10-17(22)11-9-15)18-20(25-21)29(28-26-18)14-16-6-4-3-5-7-16/h3-11,13H,2,12,14H2,1H3,(H,24,25,27)/b23-13+
InChIKeyGTLCWYLJPOVSDC-YDZHTSKRSA-N
XLogP4.87
TPSA80.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.96
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 3-benzyl-N-[(E)-(4-chlorophenyl)methylideneamino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-7-amine?
The IUPAC name of 3-benzyl-N-[(E)-(4-chlorophenyl)methylideneamino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-7-amine (CID 134131402) is 3-benzyl-N-[(E)-(4-chlorophenyl)methylideneamino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-7-amine.
What is the SMILES notation for 3-benzyl-N-[(E)-(4-chlorophenyl)methylideneamino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-7-amine?
The canonical SMILES for 3-benzyl-N-[(E)-(4-chlorophenyl)methylideneamino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-7-amine is CCCSc1nc(N/N=C/c2ccc(Cl)cc2)c2nnn(Cc3ccccc3)c2n1.
What is the InChIKey of 3-benzyl-N-[(E)-(4-chlorophenyl)methylideneamino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-7-amine?
The InChIKey is GTLCWYLJPOVSDC-YDZHTSKRSA-N. The full InChI is InChI=1S/C21H20ClN7S/c1-2-12-30-21-24-19(27-23-13-15-8-10-17(22)11-9-15)18-20(25-21)29(28-26-18)14-16-6-4-3-5-7-16/h3-11,13H,2,12,14H2,1H3,(H,24,25,27)/b23-13+.
What are the key properties of 3-benzyl-N-[(E)-(4-chlorophenyl)methylideneamino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-7-amine?
3-benzyl-N-[(E)-(4-chlorophenyl)methylideneamino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-7-amine has a molecular weight of 437.96 g/mol, XLogP of 4.87, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-N-[(E)-(4-chlorophenyl)methylideneamino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-7-amine is sourced from PubChem (CID 134131402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).