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

C17H20N6O2 — CID 97195182

IUPAC3-[2-[4-[(3S)-piperidin-3-yl]triazol-1-yl]ethyl]-2H-phthalazine-1,4-dione
SMILESO=c1[nH]n(CCn2cc([C@H]3CCCNC3)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)/t12-/m0/s1
InChIKeyMGYDUKGWXIUMII-LBPRGKRZSA-N
MW340.39 g/mol
LogP0.45
Rot. Bonds4

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

3-[2-[4-[(3S)-piperidin-3-yl]triazol-1-yl]ethyl]-2H-phthalazine-1,4-dione (PubChem CID 97195182) has the molecular formula C17H20N6O2 and a molecular weight of 340.39 g/mol. Its IUPAC name is 3-[2-[4-[(3S)-piperidin-3-yl]triazol-1-yl]ethyl]-2H-phthalazine-1,4-dione.

Molecular Properties

Compound Name3-[2-[4-[(3S)-piperidin-3-yl]triazol-1-yl]ethyl]-2H-phthalazine-1,4-dione
PubChem CID97195182
Molecular FormulaC17H20N6O2
Molecular Weight340.39 g/mol
Exact Mass340.16
IUPAC Name3-[2-[4-[(3S)-piperidin-3-yl]triazol-1-yl]ethyl]-2H-phthalazine-1,4-dione
SMILESO=c1[nH]n(CCn2cc([C@H]3CCCNC3)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)/t12-/m0/s1
InChIKeyMGYDUKGWXIUMII-LBPRGKRZSA-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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Related Compounds

3-[2-(4-piperidin-3-yltriazol-1-yl)ethyl]-2H-phthalazine-1,4-dione;hydrochloride
CID 154900018
3-(1,4-dioxo-3H-phthalazin-2-yl)-N-(piperidin-3-ylmethyl)propanamide;hydrochloride
CID 119462022
4-chloro-N-[2-(4-piperidin-3-yltriazol-1-yl)ethyl]benzenesulfonamide
CID 72861214
(3S)-3-[1-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]triazol-4-yl]piperidine
CID 97195843
3-[1-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]triazol-4-yl]piperidine
CID 72877858
3-[2-(4-piperidin-4-yltriazol-1-yl)ethyl]-1,2-benzothiazole
CID 139022225
N-(cyclopentylmethyl)-3-(1,4-dioxo-3H-phthalazin-2-yl)propanamide
CID 39210877
(3S)-3-[1-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]triazol-4-yl]piperidine
CID 97206014
3-[3-[(2R)-2-methylpiperidin-1-yl]-3-oxopropyl]-2H-phthalazine-1,4-dione
CID 32747148
N-(4-aminocyclohexyl)-3-(1,4-dioxo-3H-phthalazin-2-yl)propanamide;hydrochloride
CID 119476552
N-cyclohexyl-3-(1,4-dioxo-3H-phthalazin-2-yl)-N-ethylpropanamide
CID 24632559
1-(2-phenylethyl)-4-pyrrolidin-2-yltriazole
CID 167858077

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[(3S)-piperidin-3-yl]triazol-1-yl]ethyl]-2H-phthalazine-1,4-dione?
The IUPAC name of 3-[2-[4-[(3S)-piperidin-3-yl]triazol-1-yl]ethyl]-2H-phthalazine-1,4-dione (CID 97195182) is 3-[2-[4-[(3S)-piperidin-3-yl]triazol-1-yl]ethyl]-2H-phthalazine-1,4-dione.
What is the SMILES notation for 3-[2-[4-[(3S)-piperidin-3-yl]triazol-1-yl]ethyl]-2H-phthalazine-1,4-dione?
The canonical SMILES for 3-[2-[4-[(3S)-piperidin-3-yl]triazol-1-yl]ethyl]-2H-phthalazine-1,4-dione is O=c1[nH]n(CCn2cc([C@H]3CCCNC3)nn2)c(=O)c2ccccc12.
What is the InChIKey of 3-[2-[4-[(3S)-piperidin-3-yl]triazol-1-yl]ethyl]-2H-phthalazine-1,4-dione?
The InChIKey is MGYDUKGWXIUMII-LBPRGKRZSA-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)/t12-/m0/s1.
What are the key properties of 3-[2-[4-[(3S)-piperidin-3-yl]triazol-1-yl]ethyl]-2H-phthalazine-1,4-dione?
3-[2-[4-[(3S)-piperidin-3-yl]triazol-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-[(3S)-piperidin-3-yl]triazol-1-yl]ethyl]-2H-phthalazine-1,4-dione is sourced from PubChem (CID 97195182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).