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

C18H17N5OS — CID 11897993

IUPAC2-[[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
SMILESO=c1c2ccccc2cnn1Cc1n[nH]c(=S)n1[C@@H]1C[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C18H17N5OS/c24-17-14-4-2-1-3-13(14)9-19-22(17)10-16-20-21-18(25)23(16)15-8-11-5-6-12(15)7-11/h1-6,9,11-12,15H,7-8,10H2,(H,21,25)/t11-,12+,15-/m1/s1
InChIKeyVJLNIPBZTXRVDF-TYNCELHUSA-N
MW351.44 g/mol
LogP2.84
Rot. Bonds3

About 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

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 (PubChem CID 11897993) has the molecular formula C18H17N5OS and a molecular weight of 351.44 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[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
PubChem CID11897993
Molecular FormulaC18H17N5OS
Molecular Weight351.44 g/mol
Exact Mass351.12
IUPAC Name2-[[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
SMILESO=c1c2ccccc2cnn1Cc1n[nH]c(=S)n1[C@@H]1C[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C18H17N5OS/c24-17-14-4-2-1-3-13(14)9-19-22(17)10-16-20-21-18(25)23(16)15-8-11-5-6-12(15)7-11/h1-6,9,11-12,15H,7-8,10H2,(H,21,25)/t11-,12+,15-/m1/s1
InChIKeyVJLNIPBZTXRVDF-TYNCELHUSA-N
XLogP2.84
TPSA68.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.44
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

2-[[4-[1-(1-adamantyl)ethyl]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]phthalazin-1-one
CID 4893259
2-[2-[4-(1,3-benzodioxol-5-yl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]ethyl]phthalazin-1-one
CID 5304580
7,8-dimethoxy-2-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]phthalazin-1-one
CID 4871208
2-[[2-(aminomethyl)phenyl]methyl]phthalazin-1-one
CID 16782938
2-[(4-cyclopentyl-1,3-thiazol-2-yl)methyl]phthalazin-1-one
CID 127265469
2-(quinolin-2-ylmethyl)phthalazin-1-one
CID 72909560
2-(pyrrolidin-1-ylmethyl)phthalazin-1-one
CID 35869698
2-[(4-ethylpiperazin-1-yl)methyl]phthalazin-1-one
CID 18132974
2-(2,2-dimethylpropyl)phthalazin-1-one
CID 122497308
2-prop-2-enylphthalazin-1-one
CID 18989461
2-[2-(dimethylamino)ethyl]phthalazin-1-one;hydrochloride
CID 3057187
2-[(2,6-dichloro-3-pyridinyl)methyl]phthalazin-1-one
CID 106994017

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=c1c2ccccc2cnn1Cc1n[nH]c(=S)n1[C@@H]1C[C@@H]2C=C[C@H]1C2.
What is the InChIKey of 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?
The InChIKey is VJLNIPBZTXRVDF-TYNCELHUSA-N. The full InChI is InChI=1S/C18H17N5OS/c24-17-14-4-2-1-3-13(14)9-19-22(17)10-16-20-21-18(25)23(16)15-8-11-5-6-12(15)7-11/h1-6,9,11-12,15H,7-8,10H2,(H,21,25)/t11-,12+,15-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 351.44 g/mol, XLogP of 2.84, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 11897993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).