3-[2-(4-piperidin-3-yltriazol-1-yl)ethyl]-2H-phthalazine-1,4-dione

C17H20N6O2 — CID 72875483

IUPAC3-[2-(4-piperidin-3-yltriazol-1-yl)ethyl]-2H-phthalazine-1,4-dione
SMILESO=c1[nH]n(CCn2cc(C3CCCNC3)nn2)c(=O)c2ccccc12
InChIInChI=1S/C17H20N6O2/c24-16-13-5-1-2-6-14(13)17(25)23(20-16)9-8-22-11-15(19-21-22)12-4-3-7-18-10-12/h1-2,5-6,11-12,18H,3-4,7-10H2,(H,20,24)
InChIKeyMGYDUKGWXIUMII-UHFFFAOYSA-N
MW340.39 g/mol
LogP0.45
Rot. Bonds4

About 3-[2-(4-piperidin-3-yltriazol-1-yl)ethyl]-2H-phthalazine-1,4-dione

3-[2-(4-piperidin-3-yltriazol-1-yl)ethyl]-2H-phthalazine-1,4-dione (PubChem CID 72875483) has the molecular formula C17H20N6O2 and a molecular weight of 340.39 g/mol. Its IUPAC name is 3-[2-(4-piperidin-3-yltriazol-1-yl)ethyl]-2H-phthalazine-1,4-dione.

Molecular Properties

Compound Name3-[2-(4-piperidin-3-yltriazol-1-yl)ethyl]-2H-phthalazine-1,4-dione
PubChem CID72875483
Molecular FormulaC17H20N6O2
Molecular Weight340.39 g/mol
Exact Mass340.16
IUPAC Name3-[2-(4-piperidin-3-yltriazol-1-yl)ethyl]-2H-phthalazine-1,4-dione
SMILESO=c1[nH]n(CCn2cc(C3CCCNC3)nn2)c(=O)c2ccccc12
InChIInChI=1S/C17H20N6O2/c24-16-13-5-1-2-6-14(13)17(25)23(20-16)9-8-22-11-15(19-21-22)12-4-3-7-18-10-12/h1-2,5-6,11-12,18H,3-4,7-10H2,(H,20,24)
InChIKeyMGYDUKGWXIUMII-UHFFFAOYSA-N
XLogP0.45
TPSA97.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.39
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-piperidin-3-yltriazol-1-yl)ethyl]-2H-phthalazine-1,4-dione?
The IUPAC name of 3-[2-(4-piperidin-3-yltriazol-1-yl)ethyl]-2H-phthalazine-1,4-dione (CID 72875483) is 3-[2-(4-piperidin-3-yltriazol-1-yl)ethyl]-2H-phthalazine-1,4-dione.
What is the SMILES notation for 3-[2-(4-piperidin-3-yltriazol-1-yl)ethyl]-2H-phthalazine-1,4-dione?
The canonical SMILES for 3-[2-(4-piperidin-3-yltriazol-1-yl)ethyl]-2H-phthalazine-1,4-dione is O=c1[nH]n(CCn2cc(C3CCCNC3)nn2)c(=O)c2ccccc12.
What is the InChIKey of 3-[2-(4-piperidin-3-yltriazol-1-yl)ethyl]-2H-phthalazine-1,4-dione?
The InChIKey is MGYDUKGWXIUMII-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N6O2/c24-16-13-5-1-2-6-14(13)17(25)23(20-16)9-8-22-11-15(19-21-22)12-4-3-7-18-10-12/h1-2,5-6,11-12,18H,3-4,7-10H2,(H,20,24).
What are the key properties of 3-[2-(4-piperidin-3-yltriazol-1-yl)ethyl]-2H-phthalazine-1,4-dione?
3-[2-(4-piperidin-3-yltriazol-1-yl)ethyl]-2H-phthalazine-1,4-dione has a molecular weight of 340.39 g/mol, XLogP of 0.45, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-piperidin-3-yltriazol-1-yl)ethyl]-2H-phthalazine-1,4-dione is sourced from PubChem (CID 72875483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).