1-[3-[(2S)-2-(triazol-1-ylmethyl)pyrrolidine-1-carbonyl]azetidin-1-yl]ethanone

C13H19N5O2 — CID 120949762

IUPAC1-[3-[(2S)-2-(triazol-1-ylmethyl)pyrrolidine-1-carbonyl]azetidin-1-yl]ethanone
SMILESCC(=O)N1CC(C(=O)N2CCC[C@H]2Cn2ccnn2)C1
InChIInChI=1S/C13H19N5O2/c1-10(19)16-7-11(8-16)13(20)18-5-2-3-12(18)9-17-6-4-14-15-17/h4,6,11-12H,2-3,5,7-9H2,1H3/t12-/m0/s1
InChIKeyAUDKMDOPDCQSQJ-LBPRGKRZSA-N
MW277.33 g/mol
LogP-0.25
Rot. Bonds3

About 1-[3-[(2S)-2-(triazol-1-ylmethyl)pyrrolidine-1-carbonyl]azetidin-1-yl]ethanone

1-[3-[(2S)-2-(triazol-1-ylmethyl)pyrrolidine-1-carbonyl]azetidin-1-yl]ethanone (PubChem CID 120949762) has the molecular formula C13H19N5O2 and a molecular weight of 277.33 g/mol. Its IUPAC name is 1-[3-[(2S)-2-(triazol-1-ylmethyl)pyrrolidine-1-carbonyl]azetidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[3-[(2S)-2-(triazol-1-ylmethyl)pyrrolidine-1-carbonyl]azetidin-1-yl]ethanone
PubChem CID120949762
Molecular FormulaC13H19N5O2
Molecular Weight277.33 g/mol
Exact Mass277.15
IUPAC Name1-[3-[(2S)-2-(triazol-1-ylmethyl)pyrrolidine-1-carbonyl]azetidin-1-yl]ethanone
SMILESCC(=O)N1CC(C(=O)N2CCC[C@H]2Cn2ccnn2)C1
InChIInChI=1S/C13H19N5O2/c1-10(19)16-7-11(8-16)13(20)18-5-2-3-12(18)9-17-6-4-14-15-17/h4,6,11-12H,2-3,5,7-9H2,1H3/t12-/m0/s1
InChIKeyAUDKMDOPDCQSQJ-LBPRGKRZSA-N
XLogP-0.25
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.33
LogP ≤ 5-0.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(2S)-2-(triazol-1-ylmethyl)pyrrolidine-1-carbonyl]azetidin-1-yl]ethanone?
The IUPAC name of 1-[3-[(2S)-2-(triazol-1-ylmethyl)pyrrolidine-1-carbonyl]azetidin-1-yl]ethanone (CID 120949762) is 1-[3-[(2S)-2-(triazol-1-ylmethyl)pyrrolidine-1-carbonyl]azetidin-1-yl]ethanone.
What is the SMILES notation for 1-[3-[(2S)-2-(triazol-1-ylmethyl)pyrrolidine-1-carbonyl]azetidin-1-yl]ethanone?
The canonical SMILES for 1-[3-[(2S)-2-(triazol-1-ylmethyl)pyrrolidine-1-carbonyl]azetidin-1-yl]ethanone is CC(=O)N1CC(C(=O)N2CCC[C@H]2Cn2ccnn2)C1.
What is the InChIKey of 1-[3-[(2S)-2-(triazol-1-ylmethyl)pyrrolidine-1-carbonyl]azetidin-1-yl]ethanone?
The InChIKey is AUDKMDOPDCQSQJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H19N5O2/c1-10(19)16-7-11(8-16)13(20)18-5-2-3-12(18)9-17-6-4-14-15-17/h4,6,11-12H,2-3,5,7-9H2,1H3/t12-/m0/s1.
What are the key properties of 1-[3-[(2S)-2-(triazol-1-ylmethyl)pyrrolidine-1-carbonyl]azetidin-1-yl]ethanone?
1-[3-[(2S)-2-(triazol-1-ylmethyl)pyrrolidine-1-carbonyl]azetidin-1-yl]ethanone has a molecular weight of 277.33 g/mol, XLogP of -0.25, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(2S)-2-(triazol-1-ylmethyl)pyrrolidine-1-carbonyl]azetidin-1-yl]ethanone is sourced from PubChem (CID 120949762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).