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

C19H17N5O3S — CID 4871208

IUPAC7,8-dimethoxy-2-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]phthalazin-1-one
SMILESCOc1ccc2cnn(Cc3n[nH]c(=S)n3-c3ccccc3)c(=O)c2c1OC
InChIInChI=1S/C19H17N5O3S/c1-26-14-9-8-12-10-20-23(18(25)16(12)17(14)27-2)11-15-21-22-19(28)24(15)13-6-4-3-5-7-13/h3-10H,11H2,1-2H3,(H,22,28)
InChIKeyQTFBWSPYZMFFSY-UHFFFAOYSA-N
MW395.44 g/mol
LogP2.71
Rot. Bonds5

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

7,8-dimethoxy-2-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]phthalazin-1-one (PubChem CID 4871208) has the molecular formula C19H17N5O3S and a molecular weight of 395.44 g/mol. Its IUPAC name is 7,8-dimethoxy-2-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]phthalazin-1-one.

Molecular Properties

Compound Name7,8-dimethoxy-2-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]phthalazin-1-one
PubChem CID4871208
Molecular FormulaC19H17N5O3S
Molecular Weight395.44 g/mol
Exact Mass395.11
IUPAC Name7,8-dimethoxy-2-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]phthalazin-1-one
SMILESCOc1ccc2cnn(Cc3n[nH]c(=S)n3-c3ccccc3)c(=O)c2c1OC
InChIInChI=1S/C19H17N5O3S/c1-26-14-9-8-12-10-20-23(18(25)16(12)17(14)27-2)11-15-21-22-19(28)24(15)13-6-4-3-5-7-13/h3-10H,11H2,1-2H3,(H,22,28)
InChIKeyQTFBWSPYZMFFSY-UHFFFAOYSA-N
XLogP2.71
TPSA86.96 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.44
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-[2-chloro-5-(trifluoromethyl)phenyl]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]-7,8-dimethoxyphthalazin-1-one
CID 4904298
3-[(2,3-dimethoxyphenyl)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione
CID 11163224
methyl 2-(7,8-dimethoxy-1-oxophthalazin-2-yl)acetate
CID 45490728
3-[2-(3,4-dimethoxyphenyl)ethyl]-4-phenyl-1H-1,2,4-triazole-5-thione
CID 22830982
3-[(2-methoxy-4-methylphenoxy)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione
CID 3632391
2-(3-chlorophenyl)-7,8-dimethoxyphthalazin-1-one
CID 17466640
2-(7,8-dimethoxy-1-oxophthalazin-2-yl)-N-pyridin-2-ylacetamide
CID 71705829
4-phenyl-3-(sulfanylmethyl)-1H-1,2,4-triazole-5-thione
CID 87897432
3-(2-methylpropyl)-4-phenyl-1H-1,2,4-triazole-5-thione
CID 890169
3-(indol-1-ylmethyl)-4-phenyl-1H-1,2,4-triazole-5-thione
CID 10040809
methyl 3-[[2-(7,8-dimethoxy-1-oxophthalazin-2-yl)acetyl]amino]propanoate
CID 71710263
3-(4-methoxyphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione
CID 764320

Frequently Asked Questions

What is the IUPAC name of 7,8-dimethoxy-2-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]phthalazin-1-one?
The IUPAC name of 7,8-dimethoxy-2-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]phthalazin-1-one (CID 4871208) is 7,8-dimethoxy-2-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]phthalazin-1-one.
What is the SMILES notation for 7,8-dimethoxy-2-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]phthalazin-1-one?
The canonical SMILES for 7,8-dimethoxy-2-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]phthalazin-1-one is COc1ccc2cnn(Cc3n[nH]c(=S)n3-c3ccccc3)c(=O)c2c1OC.
What is the InChIKey of 7,8-dimethoxy-2-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]phthalazin-1-one?
The InChIKey is QTFBWSPYZMFFSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O3S/c1-26-14-9-8-12-10-20-23(18(25)16(12)17(14)27-2)11-15-21-22-19(28)24(15)13-6-4-3-5-7-13/h3-10H,11H2,1-2H3,(H,22,28).
What are the key properties of 7,8-dimethoxy-2-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]phthalazin-1-one?
7,8-dimethoxy-2-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]phthalazin-1-one has a molecular weight of 395.44 g/mol, XLogP of 2.71, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-dimethoxy-2-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]phthalazin-1-one is sourced from PubChem (CID 4871208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).