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

C19H15N5O3S — CID 5304580

IUPAC2-[2-[4-(1,3-benzodioxol-5-yl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]ethyl]phthalazin-1-one
SMILESO=c1c2ccccc2cnn1CCc1n[nH]c(=S)n1-c1ccc2c(c1)OCO2
InChIInChI=1S/C19H15N5O3S/c25-18-14-4-2-1-3-12(14)10-20-23(18)8-7-17-21-22-19(28)24(17)13-5-6-15-16(9-13)27-11-26-15/h1-6,9-10H,7-8,11H2,(H,22,28)
InChIKeyAXZCZHQIIYFIGI-UHFFFAOYSA-N
MW393.43 g/mol
LogP2.61
Rot. Bonds4

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

2-[2-[4-(1,3-benzodioxol-5-yl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]ethyl]phthalazin-1-one (PubChem CID 5304580) has the molecular formula C19H15N5O3S and a molecular weight of 393.43 g/mol. Its IUPAC name is 2-[2-[4-(1,3-benzodioxol-5-yl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]ethyl]phthalazin-1-one.

Molecular Properties

Compound Name2-[2-[4-(1,3-benzodioxol-5-yl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]ethyl]phthalazin-1-one
PubChem CID5304580
Molecular FormulaC19H15N5O3S
Molecular Weight393.43 g/mol
Exact Mass393.09
IUPAC Name2-[2-[4-(1,3-benzodioxol-5-yl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]ethyl]phthalazin-1-one
SMILESO=c1c2ccccc2cnn1CCc1n[nH]c(=S)n1-c1ccc2c(c1)OCO2
InChIInChI=1S/C19H15N5O3S/c25-18-14-4-2-1-3-12(14)10-20-23(18)8-7-17-21-22-19(28)24(17)13-5-6-15-16(9-13)27-11-26-15/h1-6,9-10H,7-8,11H2,(H,22,28)
InChIKeyAXZCZHQIIYFIGI-UHFFFAOYSA-N
XLogP2.61
TPSA86.96 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.43
LogP ≤ 52.61
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

4-(1,3-benzodioxol-5-yl)-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione
CID 17372043
3-(2-anilinoethyl)-4-(1,3-benzodioxol-5-yl)-1H-1,2,4-triazol-5-one
CID 50975593
2-[[(2S)-2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]methyl]phthalazin-1-one
CID 95146466
3-[(2-bromophenyl)methylsulfanylmethyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,4-triazole-5-thione
CID 17375592
2-[2-(dimethylamino)ethyl]phthalazin-1-one;hydrochloride
CID 3057187
3-(1,3-benzodioxol-5-yl)-6-sulfanylidene-1,3,5-triazinane-2,4-dione
CID 155805022
3-(1,3-benzodioxol-5-yl)-1H-benzimidazole-2-thione
CID 29067666
3-(1,3-benzodioxol-5-ylmethyl)-4-phenyl-1H-1,2,4-triazol-5-one
CID 166452097
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-oxophthalazin-2-yl)acetamide
CID 9369041
3-(1,3-benzodioxol-5-yl)-2-[2-(1,3-benzodioxol-5-yl)ethenyl]quinazolin-4-one
CID 3135733
2-[[4-[1-(1-adamantyl)ethyl]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]phthalazin-1-one
CID 4893259
4-(1,3-benzodioxol-5-yl)-3-(piperidin-1-ylmethyl)-1H-1,2,4-triazol-5-one
CID 50955734

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(1,3-benzodioxol-5-yl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]ethyl]phthalazin-1-one?
The IUPAC name of 2-[2-[4-(1,3-benzodioxol-5-yl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]ethyl]phthalazin-1-one (CID 5304580) is 2-[2-[4-(1,3-benzodioxol-5-yl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]ethyl]phthalazin-1-one.
What is the SMILES notation for 2-[2-[4-(1,3-benzodioxol-5-yl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]ethyl]phthalazin-1-one?
The canonical SMILES for 2-[2-[4-(1,3-benzodioxol-5-yl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]ethyl]phthalazin-1-one is O=c1c2ccccc2cnn1CCc1n[nH]c(=S)n1-c1ccc2c(c1)OCO2.
What is the InChIKey of 2-[2-[4-(1,3-benzodioxol-5-yl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]ethyl]phthalazin-1-one?
The InChIKey is AXZCZHQIIYFIGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N5O3S/c25-18-14-4-2-1-3-12(14)10-20-23(18)8-7-17-21-22-19(28)24(17)13-5-6-15-16(9-13)27-11-26-15/h1-6,9-10H,7-8,11H2,(H,22,28).
What are the key properties of 2-[2-[4-(1,3-benzodioxol-5-yl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]ethyl]phthalazin-1-one?
2-[2-[4-(1,3-benzodioxol-5-yl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]ethyl]phthalazin-1-one has a molecular weight of 393.43 g/mol, XLogP of 2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(1,3-benzodioxol-5-yl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]ethyl]phthalazin-1-one is sourced from PubChem (CID 5304580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).