2-methyl-1-[3-(triazol-2-yl)pyrrolidin-1-yl]propan-1-one

C10H16N4O — CID 121178677

IUPAC2-methyl-1-[3-(triazol-2-yl)pyrrolidin-1-yl]propan-1-one
SMILESCC(C)C(=O)N1CCC(n2nccn2)C1
InChIInChI=1S/C10H16N4O/c1-8(2)10(15)13-6-3-9(7-13)14-11-4-5-12-14/h4-5,8-9H,3,6-7H2,1-2H3
InChIKeyNHBKFRSBOHWLTD-UHFFFAOYSA-N
MW208.27 g/mol
LogP0.71
Rot. Bonds2

About 2-methyl-1-[3-(triazol-2-yl)pyrrolidin-1-yl]propan-1-one

2-methyl-1-[3-(triazol-2-yl)pyrrolidin-1-yl]propan-1-one (PubChem CID 121178677) has the molecular formula C10H16N4O and a molecular weight of 208.27 g/mol. Its IUPAC name is 2-methyl-1-[3-(triazol-2-yl)pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-methyl-1-[3-(triazol-2-yl)pyrrolidin-1-yl]propan-1-one
PubChem CID121178677
Molecular FormulaC10H16N4O
Molecular Weight208.27 g/mol
Exact Mass208.13
IUPAC Name2-methyl-1-[3-(triazol-2-yl)pyrrolidin-1-yl]propan-1-one
SMILESCC(C)C(=O)N1CCC(n2nccn2)C1
InChIInChI=1S/C10H16N4O/c1-8(2)10(15)13-6-3-9(7-13)14-11-4-5-12-14/h4-5,8-9H,3,6-7H2,1-2H3
InChIKeyNHBKFRSBOHWLTD-UHFFFAOYSA-N
XLogP0.71
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.27
LogP ≤ 50.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[3-(triazol-2-yl)pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 2-methyl-1-[3-(triazol-2-yl)pyrrolidin-1-yl]propan-1-one (CID 121178677) is 2-methyl-1-[3-(triazol-2-yl)pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 2-methyl-1-[3-(triazol-2-yl)pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 2-methyl-1-[3-(triazol-2-yl)pyrrolidin-1-yl]propan-1-one is CC(C)C(=O)N1CCC(n2nccn2)C1.
What is the InChIKey of 2-methyl-1-[3-(triazol-2-yl)pyrrolidin-1-yl]propan-1-one?
The InChIKey is NHBKFRSBOHWLTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N4O/c1-8(2)10(15)13-6-3-9(7-13)14-11-4-5-12-14/h4-5,8-9H,3,6-7H2,1-2H3.
What are the key properties of 2-methyl-1-[3-(triazol-2-yl)pyrrolidin-1-yl]propan-1-one?
2-methyl-1-[3-(triazol-2-yl)pyrrolidin-1-yl]propan-1-one has a molecular weight of 208.27 g/mol, XLogP of 0.71, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[3-(triazol-2-yl)pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 121178677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).