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

C9H16N4O — CID 81480282

IUPAC4-propan-2-yl-3-pyrrolidin-2-yl-1H-1,2,4-triazol-5-one
SMILESCC(C)n1c(C2CCCN2)n[nH]c1=O
InChIInChI=1S/C9H16N4O/c1-6(2)13-8(11-12-9(13)14)7-4-3-5-10-7/h6-7,10H,3-5H2,1-2H3,(H,12,14)
InChIKeyDBGJENROKBVDKX-UHFFFAOYSA-N
MW196.25 g/mol
LogP0.58
Rot. Bonds2

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

4-propan-2-yl-3-pyrrolidin-2-yl-1H-1,2,4-triazol-5-one (PubChem CID 81480282) has the molecular formula C9H16N4O and a molecular weight of 196.25 g/mol. Its IUPAC name is 4-propan-2-yl-3-pyrrolidin-2-yl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-propan-2-yl-3-pyrrolidin-2-yl-1H-1,2,4-triazol-5-one
PubChem CID81480282
Molecular FormulaC9H16N4O
Molecular Weight196.25 g/mol
Exact Mass196.13
IUPAC Name4-propan-2-yl-3-pyrrolidin-2-yl-1H-1,2,4-triazol-5-one
SMILESCC(C)n1c(C2CCCN2)n[nH]c1=O
InChIInChI=1S/C9H16N4O/c1-6(2)13-8(11-12-9(13)14)7-4-3-5-10-7/h6-7,10H,3-5H2,1-2H3,(H,12,14)
InChIKeyDBGJENROKBVDKX-UHFFFAOYSA-N
XLogP0.58
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 ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-propan-2-yl-3-pyrrolidin-2-yl-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-propan-2-yl-3-pyrrolidin-2-yl-1H-1,2,4-triazol-5-one (CID 81480282) is 4-propan-2-yl-3-pyrrolidin-2-yl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-propan-2-yl-3-pyrrolidin-2-yl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-propan-2-yl-3-pyrrolidin-2-yl-1H-1,2,4-triazol-5-one is CC(C)n1c(C2CCCN2)n[nH]c1=O.
What is the InChIKey of 4-propan-2-yl-3-pyrrolidin-2-yl-1H-1,2,4-triazol-5-one?
The InChIKey is DBGJENROKBVDKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4O/c1-6(2)13-8(11-12-9(13)14)7-4-3-5-10-7/h6-7,10H,3-5H2,1-2H3,(H,12,14).
What are the key properties of 4-propan-2-yl-3-pyrrolidin-2-yl-1H-1,2,4-triazol-5-one?
4-propan-2-yl-3-pyrrolidin-2-yl-1H-1,2,4-triazol-5-one has a molecular weight of 196.25 g/mol, XLogP of 0.58, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propan-2-yl-3-pyrrolidin-2-yl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 81480282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).