1-[(3S)-1-propanoylpyrrolidin-3-yl]triazole-4-carbaldehyde

C10H14N4O2 — CID 129497302

IUPAC1-[(3S)-1-propanoylpyrrolidin-3-yl]triazole-4-carbaldehyde
SMILESCCC(=O)N1CC[C@H](n2cc(C=O)nn2)C1
InChIInChI=1S/C10H14N4O2/c1-2-10(16)13-4-3-9(6-13)14-5-8(7-15)11-12-14/h5,7,9H,2-4,6H2,1H3/t9-/m0/s1
InChIKeyZVLYGENAELVGLM-VIFPVBQESA-N
MW222.25 g/mol
LogP0.27
Rot. Bonds3

About 1-[(3S)-1-propanoylpyrrolidin-3-yl]triazole-4-carbaldehyde

1-[(3S)-1-propanoylpyrrolidin-3-yl]triazole-4-carbaldehyde (PubChem CID 129497302) has the molecular formula C10H14N4O2 and a molecular weight of 222.25 g/mol. Its IUPAC name is 1-[(3S)-1-propanoylpyrrolidin-3-yl]triazole-4-carbaldehyde.

Molecular Properties

Compound Name1-[(3S)-1-propanoylpyrrolidin-3-yl]triazole-4-carbaldehyde
PubChem CID129497302
Molecular FormulaC10H14N4O2
Molecular Weight222.25 g/mol
Exact Mass222.11
IUPAC Name1-[(3S)-1-propanoylpyrrolidin-3-yl]triazole-4-carbaldehyde
SMILESCCC(=O)N1CC[C@H](n2cc(C=O)nn2)C1
InChIInChI=1S/C10H14N4O2/c1-2-10(16)13-4-3-9(6-13)14-5-8(7-15)11-12-14/h5,7,9H,2-4,6H2,1H3/t9-/m0/s1
InChIKeyZVLYGENAELVGLM-VIFPVBQESA-N
XLogP0.27
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.25
LogP ≤ 50.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-(4-formyltriazol-1-yl)pyrrolidine-1-carboxylate
CID 121208717
tert-butyl 4-(4-formyltriazol-1-yl)piperidine-1-carboxylate
CID 73013691
1-[(3S)-1-(cyclopropylmethyl)pyrrolidin-3-yl]triazole-4-carbaldehyde
CID 129496503
1-[(3S)-1-methylpiperidin-3-yl]triazole-4-carbaldehyde
CID 129495016
1-[(3R)-1-(cyclopropylmethyl)piperidin-3-yl]triazole-4-carbaldehyde
CID 129496500
2-cyclopentyl-1-[3-(4-cyclopropyltriazol-1-yl)pyrrolidin-1-yl]ethanone
CID 121021120
1-[3-[4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazol-1-yl]azetidin-1-yl]propan-1-one
CID 171110653
2-(1-propanoylpyrrolidin-3-yl)isoindole-1,3-dione
CID 113082746
3-(4-cyclopropyltriazol-1-yl)pyrrolidine-1-carboxamide
CID 146082322
1-[3-(4-cyclopropyltriazol-1-yl)pyrrolidin-1-yl]-2-(4-methylphenoxy)ethanone
CID 121190589
1-[3-(4-cyclopropyltriazol-1-yl)pyrrolidin-1-yl]-2-methylpropan-1-one
CID 121190579
tert-butyl 4-[2-[3-[4-(methoxymethyl)triazol-1-yl]pyrrolidin-1-yl]-2-oxoethyl]piperidine-1-carboxylate
CID 134161790

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-1-propanoylpyrrolidin-3-yl]triazole-4-carbaldehyde?
The IUPAC name of 1-[(3S)-1-propanoylpyrrolidin-3-yl]triazole-4-carbaldehyde (CID 129497302) is 1-[(3S)-1-propanoylpyrrolidin-3-yl]triazole-4-carbaldehyde.
What is the SMILES notation for 1-[(3S)-1-propanoylpyrrolidin-3-yl]triazole-4-carbaldehyde?
The canonical SMILES for 1-[(3S)-1-propanoylpyrrolidin-3-yl]triazole-4-carbaldehyde is CCC(=O)N1CC[C@H](n2cc(C=O)nn2)C1.
What is the InChIKey of 1-[(3S)-1-propanoylpyrrolidin-3-yl]triazole-4-carbaldehyde?
The InChIKey is ZVLYGENAELVGLM-VIFPVBQESA-N. The full InChI is InChI=1S/C10H14N4O2/c1-2-10(16)13-4-3-9(6-13)14-5-8(7-15)11-12-14/h5,7,9H,2-4,6H2,1H3/t9-/m0/s1.
What are the key properties of 1-[(3S)-1-propanoylpyrrolidin-3-yl]triazole-4-carbaldehyde?
1-[(3S)-1-propanoylpyrrolidin-3-yl]triazole-4-carbaldehyde has a molecular weight of 222.25 g/mol, XLogP of 0.27, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-1-propanoylpyrrolidin-3-yl]triazole-4-carbaldehyde is sourced from PubChem (CID 129497302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).