4-[2-[3-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-2-oxoethyl]-2H-phthalazin-1-one

C20H22N6O2S — CID 146087780

IUPAC4-[2-[3-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-2-oxoethyl]-2H-phthalazin-1-one
SMILESO=C(Cc1n[nH]c(=O)c2ccccc12)N1CCCC(c2n[nH]c(=S)n2C2CC2)C1
InChIInChI=1S/C20H22N6O2S/c27-17(10-16-14-5-1-2-6-15(14)19(28)23-21-16)25-9-3-4-12(11-25)18-22-24-20(29)26(18)13-7-8-13/h1-2,5-6,12-13H,3-4,7-11H2,(H,23,28)(H,24,29)
InChIKeyBJFNMSYWQVNRDA-UHFFFAOYSA-N
MW410.50 g/mol
LogP2.46
Rot. Bonds4

About 4-[2-[3-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-2-oxoethyl]-2H-phthalazin-1-one

4-[2-[3-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-2-oxoethyl]-2H-phthalazin-1-one (PubChem CID 146087780) has the molecular formula C20H22N6O2S and a molecular weight of 410.50 g/mol. Its IUPAC name is 4-[2-[3-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-2-oxoethyl]-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-[2-[3-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-2-oxoethyl]-2H-phthalazin-1-one
PubChem CID146087780
Molecular FormulaC20H22N6O2S
Molecular Weight410.50 g/mol
Exact Mass410.15
IUPAC Name4-[2-[3-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-2-oxoethyl]-2H-phthalazin-1-one
SMILESO=C(Cc1n[nH]c(=O)c2ccccc12)N1CCCC(c2n[nH]c(=S)n2C2CC2)C1
InChIInChI=1S/C20H22N6O2S/c27-17(10-16-14-5-1-2-6-15(14)19(28)23-21-16)25-9-3-4-12(11-25)18-22-24-20(29)26(18)13-7-8-13/h1-2,5-6,12-13H,3-4,7-11H2,(H,23,28)(H,24,29)
InChIKeyBJFNMSYWQVNRDA-UHFFFAOYSA-N
XLogP2.46
TPSA99.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-2H-phthalazin-1-one
CID 9070423
4-[2-[3-(5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidin-1-yl]-2-oxoethyl]-2H-phthalazin-1-one
CID 110214576
4-[2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]-2H-phthalazin-1-one
CID 166196668
4-[2-oxo-2-[(3S)-3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]ethyl]-2H-phthalazin-1-one
CID 95803861
N-[3-[3-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-3-oxopropyl]cyclohexanecarboxamide
CID 86936616
4-[2-[3-(methylsulfonylmethyl)pyrrolidin-1-yl]-2-oxoethyl]-2H-phthalazin-1-one
CID 146125893
4-[2-[(2R)-2-cyclopentylpyrrolidin-1-yl]-2-oxoethyl]-2H-phthalazin-1-one
CID 94637149
[(3R)-3-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-(1-ethylcyclopentyl)methanone
CID 99581769
3,4,5-trimethoxy-N-[1-[2-(4-oxo-3H-phthalazin-1-yl)acetyl]piperidin-3-yl]benzamide
CID 171676603
4-[2-oxo-2-(2-phenylpyrrolidin-1-yl)ethyl]-2H-phthalazin-1-one
CID 24626134
tert-butyl (3R)-3-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidine-1-carboxylate
CID 99808947
tert-butyl 3-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidine-1-carboxylate
CID 91642978

Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-2-oxoethyl]-2H-phthalazin-1-one?
The IUPAC name of 4-[2-[3-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-2-oxoethyl]-2H-phthalazin-1-one (CID 146087780) is 4-[2-[3-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-2-oxoethyl]-2H-phthalazin-1-one.
What is the SMILES notation for 4-[2-[3-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-2-oxoethyl]-2H-phthalazin-1-one?
The canonical SMILES for 4-[2-[3-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-2-oxoethyl]-2H-phthalazin-1-one is O=C(Cc1n[nH]c(=O)c2ccccc12)N1CCCC(c2n[nH]c(=S)n2C2CC2)C1.
What is the InChIKey of 4-[2-[3-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-2-oxoethyl]-2H-phthalazin-1-one?
The InChIKey is BJFNMSYWQVNRDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O2S/c27-17(10-16-14-5-1-2-6-15(14)19(28)23-21-16)25-9-3-4-12(11-25)18-22-24-20(29)26(18)13-7-8-13/h1-2,5-6,12-13H,3-4,7-11H2,(H,23,28)(H,24,29).
What are the key properties of 4-[2-[3-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-2-oxoethyl]-2H-phthalazin-1-one?
4-[2-[3-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-2-oxoethyl]-2H-phthalazin-1-one has a molecular weight of 410.50 g/mol, XLogP of 2.46, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-2-oxoethyl]-2H-phthalazin-1-one is sourced from PubChem (CID 146087780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).