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

C23H27N5OS — CID 4893259

IUPAC2-[[4-[1-(1-adamantyl)ethyl]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]phthalazin-1-one
SMILESCC(n1c(Cn2ncc3ccccc3c2=O)n[nH]c1=S)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H27N5OS/c1-14(23-9-15-6-16(10-23)8-17(7-15)11-23)28-20(25-26-22(28)30)13-27-21(29)19-5-3-2-4-18(19)12-24-27/h2-5,12,14-17H,6-11,13H2,1H3,(H,26,30)
InChIKeyPDOLIRKJKJAVCG-UHFFFAOYSA-N
MW421.57 g/mol
LogP4.48
Rot. Bonds4

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

2-[[4-[1-(1-adamantyl)ethyl]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]phthalazin-1-one (PubChem CID 4893259) has the molecular formula C23H27N5OS and a molecular weight of 421.57 g/mol. Its IUPAC name is 2-[[4-[1-(1-adamantyl)ethyl]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]phthalazin-1-one.

Molecular Properties

Compound Name2-[[4-[1-(1-adamantyl)ethyl]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]phthalazin-1-one
PubChem CID4893259
Molecular FormulaC23H27N5OS
Molecular Weight421.57 g/mol
Exact Mass421.19
IUPAC Name2-[[4-[1-(1-adamantyl)ethyl]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]phthalazin-1-one
SMILESCC(n1c(Cn2ncc3ccccc3c2=O)n[nH]c1=S)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H27N5OS/c1-14(23-9-15-6-16(10-23)8-17(7-15)11-23)28-20(25-26-22(28)30)13-27-21(29)19-5-3-2-4-18(19)12-24-27/h2-5,12,14-17H,6-11,13H2,1H3,(H,26,30)
InChIKeyPDOLIRKJKJAVCG-UHFFFAOYSA-N
XLogP4.48
TPSA68.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.57
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[[4-[1-(1-adamantyl)ethyl]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]phthalazin-1-one with MolForge

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Related Compounds

2-[[4-[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]phthalazin-1-one
CID 11897993
4-[1-(1-adamantyl)ethyl]-3-quinolin-2-yl-1H-1,2,4-triazole-5-thione
CID 16761529
2-(1-oxophthalazin-2-yl)-N,N-di(propan-2-yl)acetamide
CID 60602382
3-(1-adamantylmethyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 115390124
7,8-dimethoxy-2-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]phthalazin-1-one
CID 4871208
N-(2-adamantyl)-N-methyl-2-(1-oxophthalazin-2-yl)acetamide
CID 86930822
2-[2-[4-(1,3-benzodioxol-5-yl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]ethyl]phthalazin-1-one
CID 5304580
2-[(4-ethylpiperazin-1-yl)methyl]phthalazin-1-one
CID 18132974
2-(2,2-dimethylpropyl)phthalazin-1-one
CID 122497308
2-[[2-(aminomethyl)phenyl]methyl]phthalazin-1-one
CID 16782938
2-[2-(dimethylamino)ethyl]phthalazin-1-one;hydrochloride
CID 3057187
N-[(2S)-butan-2-yl]-2-(1-oxophthalazin-2-yl)acetamide
CID 9369028

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[1-(1-adamantyl)ethyl]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]phthalazin-1-one?
The IUPAC name of 2-[[4-[1-(1-adamantyl)ethyl]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]phthalazin-1-one (CID 4893259) is 2-[[4-[1-(1-adamantyl)ethyl]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]phthalazin-1-one.
What is the SMILES notation for 2-[[4-[1-(1-adamantyl)ethyl]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]phthalazin-1-one?
The canonical SMILES for 2-[[4-[1-(1-adamantyl)ethyl]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]phthalazin-1-one is CC(n1c(Cn2ncc3ccccc3c2=O)n[nH]c1=S)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-[[4-[1-(1-adamantyl)ethyl]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]phthalazin-1-one?
The InChIKey is PDOLIRKJKJAVCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5OS/c1-14(23-9-15-6-16(10-23)8-17(7-15)11-23)28-20(25-26-22(28)30)13-27-21(29)19-5-3-2-4-18(19)12-24-27/h2-5,12,14-17H,6-11,13H2,1H3,(H,26,30).
What are the key properties of 2-[[4-[1-(1-adamantyl)ethyl]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]phthalazin-1-one?
2-[[4-[1-(1-adamantyl)ethyl]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]phthalazin-1-one has a molecular weight of 421.57 g/mol, XLogP of 4.48, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[1-(1-adamantyl)ethyl]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]phthalazin-1-one is sourced from PubChem (CID 4893259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).