2-methyl-4-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]phthalazin-1-one

C13H13N5OS — CID 2821832

IUPAC2-methyl-4-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]phthalazin-1-one
SMILESCn1nc(Cc2n[nH]c(=S)n2C)c2ccccc2c1=O
InChIInChI=1S/C13H13N5OS/c1-17-11(14-15-13(17)20)7-10-8-5-3-4-6-9(8)12(19)18(2)16-10/h3-6H,7H2,1-2H3,(H,15,20)
InChIKeyVPSLEPPIUKTYLR-UHFFFAOYSA-N
MW287.35 g/mol
LogP1.32
Rot. Bonds2

About 2-methyl-4-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]phthalazin-1-one

2-methyl-4-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]phthalazin-1-one (PubChem CID 2821832) has the molecular formula C13H13N5OS and a molecular weight of 287.35 g/mol. Its IUPAC name is 2-methyl-4-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]phthalazin-1-one.

Molecular Properties

Compound Name2-methyl-4-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]phthalazin-1-one
PubChem CID2821832
Molecular FormulaC13H13N5OS
Molecular Weight287.35 g/mol
Exact Mass287.08
IUPAC Name2-methyl-4-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]phthalazin-1-one
SMILESCn1nc(Cc2n[nH]c(=S)n2C)c2ccccc2c1=O
InChIInChI=1S/C13H13N5OS/c1-17-11(14-15-13(17)20)7-10-8-5-3-4-6-9(8)12(19)18(2)16-10/h3-6H,7H2,1-2H3,(H,15,20)
InChIKeyVPSLEPPIUKTYLR-UHFFFAOYSA-N
XLogP1.32
TPSA68.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.35
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]phthalazin-1-one?
The IUPAC name of 2-methyl-4-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]phthalazin-1-one (CID 2821832) is 2-methyl-4-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]phthalazin-1-one.
What is the SMILES notation for 2-methyl-4-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]phthalazin-1-one?
The canonical SMILES for 2-methyl-4-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]phthalazin-1-one is Cn1nc(Cc2n[nH]c(=S)n2C)c2ccccc2c1=O.
What is the InChIKey of 2-methyl-4-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]phthalazin-1-one?
The InChIKey is VPSLEPPIUKTYLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5OS/c1-17-11(14-15-13(17)20)7-10-8-5-3-4-6-9(8)12(19)18(2)16-10/h3-6H,7H2,1-2H3,(H,15,20).
What are the key properties of 2-methyl-4-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]phthalazin-1-one?
2-methyl-4-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]phthalazin-1-one has a molecular weight of 287.35 g/mol, XLogP of 1.32, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]phthalazin-1-one is sourced from PubChem (CID 2821832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).