2-propan-2-yl-5-pyrrolidin-3-yl-4H-1,2,4-triazol-3-one

C9H16N4O — CID 136982040

IUPAC2-propan-2-yl-5-pyrrolidin-3-yl-4H-1,2,4-triazol-3-one
SMILESCC(C)n1nc(C2CCNC2)[nH]c1=O
InChIInChI=1S/C9H16N4O/c1-6(2)13-9(14)11-8(12-13)7-3-4-10-5-7/h6-7,10H,3-5H2,1-2H3,(H,11,12,14)
InChIKeyDURCZDWOPGVPSG-UHFFFAOYSA-N
MW196.25 g/mol
LogP0.23
Rot. Bonds2

About 2-propan-2-yl-5-pyrrolidin-3-yl-4H-1,2,4-triazol-3-one

2-propan-2-yl-5-pyrrolidin-3-yl-4H-1,2,4-triazol-3-one (PubChem CID 136982040) has the molecular formula C9H16N4O and a molecular weight of 196.25 g/mol. Its IUPAC name is 2-propan-2-yl-5-pyrrolidin-3-yl-4H-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-propan-2-yl-5-pyrrolidin-3-yl-4H-1,2,4-triazol-3-one
PubChem CID136982040
Molecular FormulaC9H16N4O
Molecular Weight196.25 g/mol
Exact Mass196.13
IUPAC Name2-propan-2-yl-5-pyrrolidin-3-yl-4H-1,2,4-triazol-3-one
SMILESCC(C)n1nc(C2CCNC2)[nH]c1=O
InChIInChI=1S/C9H16N4O/c1-6(2)13-9(14)11-8(12-13)7-3-4-10-5-7/h6-7,10H,3-5H2,1-2H3,(H,11,12,14)
InChIKeyDURCZDWOPGVPSG-UHFFFAOYSA-N
XLogP0.23
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 50.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-5-piperidin-4-yl-4H-1,2,4-triazol-3-one
CID 136966014
5-methyl-2-pyrrolidin-3-yl-1H-pyrimidin-6-one
CID 84656984
3,7-dimethyl-8-pyrrolidin-3-ylpurine-2,6-dione
CID 82466111
5-cyclopropyl-2-piperidin-4-yl-4H-1,2,4-triazol-3-one;hydrochloride
CID 139026889
2-benzyl-5-piperidin-3-yl-4H-1,2,4-triazol-3-one
CID 137015196
3-methyl-4-propan-2-yl-5-pyrrolidin-3-yl-1,2,4-triazole
CID 63032885
5-(2-methylpropyl)-4-propan-2-yl-2-pyrrolidin-3-yl-1H-imidazole
CID 105497006
5-methyl-1-propan-2-yl-2-pyrrolidin-3-ylimidazole;dihydrochloride
CID 146065252
2-(5-pyrrolidin-3-ylimidazol-1-yl)propanamide
CID 114721725
1-(1-methoxypropan-2-yl)-5-pyrrolidin-3-ylimidazole
CID 114716573
(4aS,9aR)-7-propan-2-yl-2,3,4,4a,5,8,9,9a-octahydro-1H-pyrido[3,4-d]azepin-6-one
CID 26742764
3-(3-propan-2-ylphenyl)pyrrolidine
CID 58484109

Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yl-5-pyrrolidin-3-yl-4H-1,2,4-triazol-3-one?
The IUPAC name of 2-propan-2-yl-5-pyrrolidin-3-yl-4H-1,2,4-triazol-3-one (CID 136982040) is 2-propan-2-yl-5-pyrrolidin-3-yl-4H-1,2,4-triazol-3-one.
What is the SMILES notation for 2-propan-2-yl-5-pyrrolidin-3-yl-4H-1,2,4-triazol-3-one?
The canonical SMILES for 2-propan-2-yl-5-pyrrolidin-3-yl-4H-1,2,4-triazol-3-one is CC(C)n1nc(C2CCNC2)[nH]c1=O.
What is the InChIKey of 2-propan-2-yl-5-pyrrolidin-3-yl-4H-1,2,4-triazol-3-one?
The InChIKey is DURCZDWOPGVPSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4O/c1-6(2)13-9(14)11-8(12-13)7-3-4-10-5-7/h6-7,10H,3-5H2,1-2H3,(H,11,12,14).
What are the key properties of 2-propan-2-yl-5-pyrrolidin-3-yl-4H-1,2,4-triazol-3-one?
2-propan-2-yl-5-pyrrolidin-3-yl-4H-1,2,4-triazol-3-one has a molecular weight of 196.25 g/mol, XLogP of 0.23, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yl-5-pyrrolidin-3-yl-4H-1,2,4-triazol-3-one is sourced from PubChem (CID 136982040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).