7,8-dimethoxy-2-[2-[4-(2-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]ethyl]phthalazin-1-one

C21H21N5O4S — CID 4903046

IUPAC7,8-dimethoxy-2-[2-[4-(2-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]ethyl]phthalazin-1-one
SMILESCOc1ccccc1-n1c(CCn2ncc3ccc(OC)c(OC)c3c2=O)n[nH]c1=S
InChIInChI=1S/C21H21N5O4S/c1-28-15-7-5-4-6-14(15)26-17(23-24-21(26)31)10-11-25-20(27)18-13(12-22-25)8-9-16(29-2)19(18)30-3/h4-9,12H,10-11H2,1-3H3,(H,24,31)
InChIKeyMOIFKTSDLUDXGF-UHFFFAOYSA-N
MW439.50 g/mol
LogP2.91
Rot. Bonds7

About 7,8-dimethoxy-2-[2-[4-(2-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]ethyl]phthalazin-1-one

7,8-dimethoxy-2-[2-[4-(2-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]ethyl]phthalazin-1-one (PubChem CID 4903046) has the molecular formula C21H21N5O4S and a molecular weight of 439.50 g/mol. Its IUPAC name is 7,8-dimethoxy-2-[2-[4-(2-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]ethyl]phthalazin-1-one.

Molecular Properties

Compound Name7,8-dimethoxy-2-[2-[4-(2-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]ethyl]phthalazin-1-one
PubChem CID4903046
Molecular FormulaC21H21N5O4S
Molecular Weight439.50 g/mol
Exact Mass439.13
IUPAC Name7,8-dimethoxy-2-[2-[4-(2-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]ethyl]phthalazin-1-one
SMILESCOc1ccccc1-n1c(CCn2ncc3ccc(OC)c(OC)c3c2=O)n[nH]c1=S
InChIInChI=1S/C21H21N5O4S/c1-28-15-7-5-4-6-14(15)26-17(23-24-21(26)31)10-11-25-20(27)18-13(12-22-25)8-9-16(29-2)19(18)30-3/h4-9,12H,10-11H2,1-3H3,(H,24,31)
InChIKeyMOIFKTSDLUDXGF-UHFFFAOYSA-N
XLogP2.91
TPSA96.19 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.50
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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 7,8-dimethoxy-2-[2-[4-(2-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]ethyl]phthalazin-1-one?
The IUPAC name of 7,8-dimethoxy-2-[2-[4-(2-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]ethyl]phthalazin-1-one (CID 4903046) is 7,8-dimethoxy-2-[2-[4-(2-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]ethyl]phthalazin-1-one.
What is the SMILES notation for 7,8-dimethoxy-2-[2-[4-(2-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]ethyl]phthalazin-1-one?
The canonical SMILES for 7,8-dimethoxy-2-[2-[4-(2-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]ethyl]phthalazin-1-one is COc1ccccc1-n1c(CCn2ncc3ccc(OC)c(OC)c3c2=O)n[nH]c1=S.
What is the InChIKey of 7,8-dimethoxy-2-[2-[4-(2-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]ethyl]phthalazin-1-one?
The InChIKey is MOIFKTSDLUDXGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O4S/c1-28-15-7-5-4-6-14(15)26-17(23-24-21(26)31)10-11-25-20(27)18-13(12-22-25)8-9-16(29-2)19(18)30-3/h4-9,12H,10-11H2,1-3H3,(H,24,31).
What are the key properties of 7,8-dimethoxy-2-[2-[4-(2-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]ethyl]phthalazin-1-one?
7,8-dimethoxy-2-[2-[4-(2-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]ethyl]phthalazin-1-one has a molecular weight of 439.50 g/mol, XLogP of 2.91, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-dimethoxy-2-[2-[4-(2-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]ethyl]phthalazin-1-one is sourced from PubChem (CID 4903046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).