[3-(1-aminoethyl)pyrrolidin-1-yl]-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)methanone

C12H19N5O — CID 113360699

IUPAC[3-(1-aminoethyl)pyrrolidin-1-yl]-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)methanone
SMILESCC(N)C1CCN(C(=O)c2n[nH]c(C3CC3)n2)C1
InChIInChI=1S/C12H19N5O/c1-7(13)9-4-5-17(6-9)12(18)11-14-10(15-16-11)8-2-3-8/h7-9H,2-6,13H2,1H3,(H,14,15,16)
InChIKeyYHFFFINERZJVFS-UHFFFAOYSA-N
MW249.32 g/mol
LogP0.49
Rot. Bonds3

About [3-(1-aminoethyl)pyrrolidin-1-yl]-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)methanone

[3-(1-aminoethyl)pyrrolidin-1-yl]-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)methanone (PubChem CID 113360699) has the molecular formula C12H19N5O and a molecular weight of 249.32 g/mol. Its IUPAC name is [3-(1-aminoethyl)pyrrolidin-1-yl]-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)methanone.

Molecular Properties

Compound Name[3-(1-aminoethyl)pyrrolidin-1-yl]-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)methanone
PubChem CID113360699
Molecular FormulaC12H19N5O
Molecular Weight249.32 g/mol
Exact Mass249.16
IUPAC Name[3-(1-aminoethyl)pyrrolidin-1-yl]-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)methanone
SMILESCC(N)C1CCN(C(=O)c2n[nH]c(C3CC3)n2)C1
InChIInChI=1S/C12H19N5O/c1-7(13)9-4-5-17(6-9)12(18)11-14-10(15-16-11)8-2-3-8/h7-9H,2-6,13H2,1H3,(H,14,15,16)
InChIKeyYHFFFINERZJVFS-UHFFFAOYSA-N
XLogP0.49
TPSA87.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.32
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-(1-aminoethyl)pyrrolidin-1-yl]-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)methanone?
The IUPAC name of [3-(1-aminoethyl)pyrrolidin-1-yl]-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)methanone (CID 113360699) is [3-(1-aminoethyl)pyrrolidin-1-yl]-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)methanone.
What is the SMILES notation for [3-(1-aminoethyl)pyrrolidin-1-yl]-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)methanone?
The canonical SMILES for [3-(1-aminoethyl)pyrrolidin-1-yl]-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)methanone is CC(N)C1CCN(C(=O)c2n[nH]c(C3CC3)n2)C1.
What is the InChIKey of [3-(1-aminoethyl)pyrrolidin-1-yl]-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)methanone?
The InChIKey is YHFFFINERZJVFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5O/c1-7(13)9-4-5-17(6-9)12(18)11-14-10(15-16-11)8-2-3-8/h7-9H,2-6,13H2,1H3,(H,14,15,16).
What are the key properties of [3-(1-aminoethyl)pyrrolidin-1-yl]-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)methanone?
[3-(1-aminoethyl)pyrrolidin-1-yl]-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)methanone has a molecular weight of 249.32 g/mol, XLogP of 0.49, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1-aminoethyl)pyrrolidin-1-yl]-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)methanone is sourced from PubChem (CID 113360699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).