2-[[4-(2-bicyclo[2.2.1]heptanyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]phthalazin-1-one

C18H19N5OS — CID 4860066

IUPAC2-[[4-(2-bicyclo[2.2.1]heptanyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]phthalazin-1-one
SMILESO=c1c2ccccc2cnn1Cc1n[nH]c(=S)n1C1CC2CCC1C2
InChIInChI=1S/C18H19N5OS/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/h1-4,9,11-12,15H,5-8,10H2,(H,21,25)
InChIKeyBFJFTNGXOFLVKV-UHFFFAOYSA-N
MW353.45 g/mol
LogP3.06
Rot. Bonds3

About 2-[[4-(2-bicyclo[2.2.1]heptanyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]phthalazin-1-one

2-[[4-(2-bicyclo[2.2.1]heptanyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]phthalazin-1-one (PubChem CID 4860066) has the molecular formula C18H19N5OS and a molecular weight of 353.45 g/mol. Its IUPAC name is 2-[[4-(2-bicyclo[2.2.1]heptanyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]phthalazin-1-one.

Molecular Properties

Compound Name2-[[4-(2-bicyclo[2.2.1]heptanyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]phthalazin-1-one
PubChem CID4860066
Molecular FormulaC18H19N5OS
Molecular Weight353.45 g/mol
Exact Mass353.13
IUPAC Name2-[[4-(2-bicyclo[2.2.1]heptanyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]phthalazin-1-one
SMILESO=c1c2ccccc2cnn1Cc1n[nH]c(=S)n1C1CC2CCC1C2
InChIInChI=1S/C18H19N5OS/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/h1-4,9,11-12,15H,5-8,10H2,(H,21,25)
InChIKeyBFJFTNGXOFLVKV-UHFFFAOYSA-N
XLogP3.06
TPSA68.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.45
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-[1-(4-fluorophenyl)ethyl]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]phthalazin-1-one
CID 3159807
2-{[5-mercapto-4-(1-phenylethyl)-4H-1,2,4-triazol-3-yl]methyl}-1(2H)-phthalazinone
CID 2982476
2-[2-[4-(1-phenylethyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]ethyl]phthalazin-1-one
CID 2989071
1-(3-Bicyclo[2.2.1]heptanyl)-3-[[2-(1-oxophthalazin-2-yl)acetyl]amino]thiourea
CID 2967273
2-[[4-[(1S)-1-(4-fluorophenyl)ethyl]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]phthalazin-1-one
CID 1519855
2-[[4-[(1R)-1-(4-fluorophenyl)ethyl]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]phthalazin-1-one
CID 1519856
2-(2-{4-[1-(4-fluorophenyl)ethyl]-5-sulfanyl-4H-1,2,4-triazol-3-yl}ethyl)phthalazin-1(2H)-one
CID 3163625
2-[2-[4-[(1S)-1-(4-fluorophenyl)ethyl]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]ethyl]phthalazin-1-one
CID 7263475
2-[2-[4-[(1R)-1-(4-fluorophenyl)ethyl]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]ethyl]phthalazin-1-one
CID 7263476
2-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]phthalazin-1-one
CID 2040239
N-bicyclo[2.2.1]hept-5-en-2-yl-2-[(1-oxo-2(1H)-phthalazinyl)acetyl]hydrazinecarbothioamide
CID 2981409
2-[(4-allyl-5-mercapto-4H-1,2,4-triazol-3-yl)methyl]-1(2H)-phthalazinone
CID 2987763

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-bicyclo[2.2.1]heptanyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]phthalazin-1-one?
The IUPAC name of 2-[[4-(2-bicyclo[2.2.1]heptanyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]phthalazin-1-one (CID 4860066) is 2-[[4-(2-bicyclo[2.2.1]heptanyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]phthalazin-1-one.
What is the SMILES notation for 2-[[4-(2-bicyclo[2.2.1]heptanyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]phthalazin-1-one?
The canonical SMILES for 2-[[4-(2-bicyclo[2.2.1]heptanyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]phthalazin-1-one is O=c1c2ccccc2cnn1Cc1n[nH]c(=S)n1C1CC2CCC1C2.
What is the InChIKey of 2-[[4-(2-bicyclo[2.2.1]heptanyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]phthalazin-1-one?
The InChIKey is BFJFTNGXOFLVKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5OS/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/h1-4,9,11-12,15H,5-8,10H2,(H,21,25).
What are the key properties of 2-[[4-(2-bicyclo[2.2.1]heptanyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]phthalazin-1-one?
2-[[4-(2-bicyclo[2.2.1]heptanyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]phthalazin-1-one has a molecular weight of 353.45 g/mol, XLogP of 3.06, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-bicyclo[2.2.1]heptanyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]phthalazin-1-one is sourced from PubChem (CID 4860066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).