1-[(E)-[(3-benzyl-5-propylsulfanyltriazolo[4,5-d]pyrimidin-7-yl)hydrazinylidene]methyl]naphthalen-2-ol

C25H23N7OS — CID 137317283

IUPAC1-[(E)-[(3-benzyl-5-propylsulfanyltriazolo[4,5-d]pyrimidin-7-yl)hydrazinylidene]methyl]naphthalen-2-ol
SMILESCCCSc1nc(N/N=C/c2c(O)ccc3ccccc23)c2nnn(Cc3ccccc3)c2n1
InChIInChI=1S/C25H23N7OS/c1-2-14-34-25-27-23(22-24(28-25)32(31-29-22)16-17-8-4-3-5-9-17)30-26-15-20-19-11-7-6-10-18(19)12-13-21(20)33/h3-13,15,33H,2,14,16H2,1H3,(H,27,28,30)/b26-15+
InChIKeyQYWGJAHOBCKWSN-CVKSISIWSA-N
MW469.57 g/mol
LogP5.08
Rot. Bonds8

About 1-[(E)-[(3-benzyl-5-propylsulfanyltriazolo[4,5-d]pyrimidin-7-yl)hydrazinylidene]methyl]naphthalen-2-ol

1-[(E)-[(3-benzyl-5-propylsulfanyltriazolo[4,5-d]pyrimidin-7-yl)hydrazinylidene]methyl]naphthalen-2-ol (PubChem CID 137317283) has the molecular formula C25H23N7OS and a molecular weight of 469.57 g/mol. Its IUPAC name is 1-[(E)-[(3-benzyl-5-propylsulfanyltriazolo[4,5-d]pyrimidin-7-yl)hydrazinylidene]methyl]naphthalen-2-ol.

Molecular Properties

Compound Name1-[(E)-[(3-benzyl-5-propylsulfanyltriazolo[4,5-d]pyrimidin-7-yl)hydrazinylidene]methyl]naphthalen-2-ol
PubChem CID137317283
Molecular FormulaC25H23N7OS
Molecular Weight469.57 g/mol
Exact Mass469.17
IUPAC Name1-[(E)-[(3-benzyl-5-propylsulfanyltriazolo[4,5-d]pyrimidin-7-yl)hydrazinylidene]methyl]naphthalen-2-ol
SMILESCCCSc1nc(N/N=C/c2c(O)ccc3ccccc23)c2nnn(Cc3ccccc3)c2n1
InChIInChI=1S/C25H23N7OS/c1-2-14-34-25-27-23(22-24(28-25)32(31-29-22)16-17-8-4-3-5-9-17)30-26-15-20-19-11-7-6-10-18(19)12-13-21(20)33/h3-13,15,33H,2,14,16H2,1H3,(H,27,28,30)/b26-15+
InChIKeyQYWGJAHOBCKWSN-CVKSISIWSA-N
XLogP5.08
TPSA101.11 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.57
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'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 1-[(E)-[(3-benzyl-5-propylsulfanyltriazolo[4,5-d]pyrimidin-7-yl)hydrazinylidene]methyl]naphthalen-2-ol?
The IUPAC name of 1-[(E)-[(3-benzyl-5-propylsulfanyltriazolo[4,5-d]pyrimidin-7-yl)hydrazinylidene]methyl]naphthalen-2-ol (CID 137317283) is 1-[(E)-[(3-benzyl-5-propylsulfanyltriazolo[4,5-d]pyrimidin-7-yl)hydrazinylidene]methyl]naphthalen-2-ol.
What is the SMILES notation for 1-[(E)-[(3-benzyl-5-propylsulfanyltriazolo[4,5-d]pyrimidin-7-yl)hydrazinylidene]methyl]naphthalen-2-ol?
The canonical SMILES for 1-[(E)-[(3-benzyl-5-propylsulfanyltriazolo[4,5-d]pyrimidin-7-yl)hydrazinylidene]methyl]naphthalen-2-ol is CCCSc1nc(N/N=C/c2c(O)ccc3ccccc23)c2nnn(Cc3ccccc3)c2n1.
What is the InChIKey of 1-[(E)-[(3-benzyl-5-propylsulfanyltriazolo[4,5-d]pyrimidin-7-yl)hydrazinylidene]methyl]naphthalen-2-ol?
The InChIKey is QYWGJAHOBCKWSN-CVKSISIWSA-N. The full InChI is InChI=1S/C25H23N7OS/c1-2-14-34-25-27-23(22-24(28-25)32(31-29-22)16-17-8-4-3-5-9-17)30-26-15-20-19-11-7-6-10-18(19)12-13-21(20)33/h3-13,15,33H,2,14,16H2,1H3,(H,27,28,30)/b26-15+.
What are the key properties of 1-[(E)-[(3-benzyl-5-propylsulfanyltriazolo[4,5-d]pyrimidin-7-yl)hydrazinylidene]methyl]naphthalen-2-ol?
1-[(E)-[(3-benzyl-5-propylsulfanyltriazolo[4,5-d]pyrimidin-7-yl)hydrazinylidene]methyl]naphthalen-2-ol has a molecular weight of 469.57 g/mol, XLogP of 5.08, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-[(3-benzyl-5-propylsulfanyltriazolo[4,5-d]pyrimidin-7-yl)hydrazinylidene]methyl]naphthalen-2-ol is sourced from PubChem (CID 137317283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).