1-[(1-ethylpyrrolidin-3-yl)methyl]triazole-4-carbaldehyde

C10H16N4O — CID 121208644

IUPAC1-[(1-ethylpyrrolidin-3-yl)methyl]triazole-4-carbaldehyde
SMILESCCN1CCC(Cn2cc(C=O)nn2)C1
InChIInChI=1S/C10H16N4O/c1-2-13-4-3-9(5-13)6-14-7-10(8-15)11-12-14/h7-9H,2-6H2,1H3
InChIKeySTVPHHRICXOKRC-UHFFFAOYSA-N
MW208.26 g/mol
LogP0.43
Rot. Bonds4

About 1-[(1-ethylpyrrolidin-3-yl)methyl]triazole-4-carbaldehyde

1-[(1-ethylpyrrolidin-3-yl)methyl]triazole-4-carbaldehyde (PubChem CID 121208644) has the molecular formula C10H16N4O and a molecular weight of 208.26 g/mol. Its IUPAC name is 1-[(1-ethylpyrrolidin-3-yl)methyl]triazole-4-carbaldehyde.

Molecular Properties

Compound Name1-[(1-ethylpyrrolidin-3-yl)methyl]triazole-4-carbaldehyde
PubChem CID121208644
Molecular FormulaC10H16N4O
Molecular Weight208.26 g/mol
Exact Mass208.13
IUPAC Name1-[(1-ethylpyrrolidin-3-yl)methyl]triazole-4-carbaldehyde
SMILESCCN1CCC(Cn2cc(C=O)nn2)C1
InChIInChI=1S/C10H16N4O/c1-2-13-4-3-9(5-13)6-14-7-10(8-15)11-12-14/h7-9H,2-6H2,1H3
InChIKeySTVPHHRICXOKRC-UHFFFAOYSA-N
XLogP0.43
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 50.43
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

1-[[(3S)-1-methylpyrrolidin-3-yl]methyl]triazole-4-carbaldehyde
CID 129493579
1-[[(3S)-1-ethylpyrrolidin-3-yl]methyl]triazole-4-carboxylic acid
CID 129494832
1-(oxan-4-ylmethyl)triazole-4-carbaldehyde
CID 66215990
1-[[(2S)-1-methylpyrrolidin-2-yl]methyl]triazole-4-carbaldehyde
CID 129321483
1-[[(2S)-1-propylpyrrolidin-2-yl]methyl]triazole-4-carbaldehyde
CID 129493606
1-[(1-propylpyrrolidin-2-yl)methyl]triazole-4-carbaldehyde
CID 121208626
1-[(3S)-1-(cyclopropylmethyl)pyrrolidin-3-yl]triazole-4-carbaldehyde
CID 129496503
1-[(1-ethylpyrrolidin-3-yl)methyl]piperidin-4-one
CID 60857529
1-[(3R)-1-(cyclopropylmethyl)piperidin-3-yl]triazole-4-carbaldehyde
CID 129496500
1-hexyltriazole-4-carbaldehyde
CID 66213783
tert-butyl (2R)-2-[(4-formyltriazol-1-yl)methyl]pyrrolidine-1-carboxylate
CID 129493782
2-[[5-amino-4-[(1-ethylpyrrolidin-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 64572620

Frequently Asked Questions

What is the IUPAC name of 1-[(1-ethylpyrrolidin-3-yl)methyl]triazole-4-carbaldehyde?
The IUPAC name of 1-[(1-ethylpyrrolidin-3-yl)methyl]triazole-4-carbaldehyde (CID 121208644) is 1-[(1-ethylpyrrolidin-3-yl)methyl]triazole-4-carbaldehyde.
What is the SMILES notation for 1-[(1-ethylpyrrolidin-3-yl)methyl]triazole-4-carbaldehyde?
The canonical SMILES for 1-[(1-ethylpyrrolidin-3-yl)methyl]triazole-4-carbaldehyde is CCN1CCC(Cn2cc(C=O)nn2)C1.
What is the InChIKey of 1-[(1-ethylpyrrolidin-3-yl)methyl]triazole-4-carbaldehyde?
The InChIKey is STVPHHRICXOKRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N4O/c1-2-13-4-3-9(5-13)6-14-7-10(8-15)11-12-14/h7-9H,2-6H2,1H3.
What are the key properties of 1-[(1-ethylpyrrolidin-3-yl)methyl]triazole-4-carbaldehyde?
1-[(1-ethylpyrrolidin-3-yl)methyl]triazole-4-carbaldehyde has a molecular weight of 208.26 g/mol, XLogP of 0.43, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-ethylpyrrolidin-3-yl)methyl]triazole-4-carbaldehyde is sourced from PubChem (CID 121208644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).