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

C12H11N5OS — CID 2040239

IUPAC2-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]phthalazin-1-one
SMILESCn1c(Cn2ncc3ccccc3c2=O)n[nH]c1=S
InChIInChI=1S/C12H11N5OS/c1-16-10(14-15-12(16)19)7-17-11(18)9-5-3-2-4-8(9)6-13-17/h2-6H,7H2,1H3,(H,15,19)
InChIKeyIIVXJFLMHILXAK-UHFFFAOYSA-N
MW273.32 g/mol
LogP1.24
Rot. Bonds2

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

2-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]phthalazin-1-one (PubChem CID 2040239) has the molecular formula C12H11N5OS and a molecular weight of 273.32 g/mol. Its IUPAC name is 2-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]phthalazin-1-one.

Molecular Properties

Compound Name2-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]phthalazin-1-one
PubChem CID2040239
Molecular FormulaC12H11N5OS
Molecular Weight273.32 g/mol
Exact Mass273.07
IUPAC Name2-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]phthalazin-1-one
SMILESCn1c(Cn2ncc3ccccc3c2=O)n[nH]c1=S
InChIInChI=1S/C12H11N5OS/c1-16-10(14-15-12(16)19)7-17-11(18)9-5-3-2-4-8(9)6-13-17/h2-6H,7H2,1H3,(H,15,19)
InChIKeyIIVXJFLMHILXAK-UHFFFAOYSA-N
XLogP1.24
TPSA68.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.32
LogP ≤ 51.24
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-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]phthalazin-1-one?
The IUPAC name of 2-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]phthalazin-1-one (CID 2040239) is 2-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]phthalazin-1-one.
What is the SMILES notation for 2-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]phthalazin-1-one?
The canonical SMILES for 2-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]phthalazin-1-one is Cn1c(Cn2ncc3ccccc3c2=O)n[nH]c1=S.
What is the InChIKey of 2-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]phthalazin-1-one?
The InChIKey is IIVXJFLMHILXAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N5OS/c1-16-10(14-15-12(16)19)7-17-11(18)9-5-3-2-4-8(9)6-13-17/h2-6H,7H2,1H3,(H,15,19).
What are the key properties of 2-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]phthalazin-1-one?
2-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]phthalazin-1-one has a molecular weight of 273.32 g/mol, XLogP of 1.24, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]phthalazin-1-one is sourced from PubChem (CID 2040239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).