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

C11H16N4O — CID 129496503

IUPAC1-[(3S)-1-(cyclopropylmethyl)pyrrolidin-3-yl]triazole-4-carbaldehyde
SMILESO=Cc1cn([C@H]2CCN(CC3CC3)C2)nn1
InChIInChI=1S/C11H16N4O/c16-8-10-6-15(13-12-10)11-3-4-14(7-11)5-9-1-2-9/h6,8-9,11H,1-5,7H2/t11-/m0/s1
InChIKeyVMOJWDMIGHJZGS-NSHDSACASA-N
MW220.28 g/mol
LogP0.75
Rot. Bonds4

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

1-[(3S)-1-(cyclopropylmethyl)pyrrolidin-3-yl]triazole-4-carbaldehyde (PubChem CID 129496503) has the molecular formula C11H16N4O and a molecular weight of 220.28 g/mol. Its IUPAC name is 1-[(3S)-1-(cyclopropylmethyl)pyrrolidin-3-yl]triazole-4-carbaldehyde.

Molecular Properties

Compound Name1-[(3S)-1-(cyclopropylmethyl)pyrrolidin-3-yl]triazole-4-carbaldehyde
PubChem CID129496503
Molecular FormulaC11H16N4O
Molecular Weight220.28 g/mol
Exact Mass220.13
IUPAC Name1-[(3S)-1-(cyclopropylmethyl)pyrrolidin-3-yl]triazole-4-carbaldehyde
SMILESO=Cc1cn([C@H]2CCN(CC3CC3)C2)nn1
InChIInChI=1S/C11H16N4O/c16-8-10-6-15(13-12-10)11-3-4-14(7-11)5-9-1-2-9/h6,8-9,11H,1-5,7H2/t11-/m0/s1
InChIKeyVMOJWDMIGHJZGS-NSHDSACASA-N
XLogP0.75
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.28
LogP ≤ 50.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[(3S)-1-(cyclopropylmethyl)pyrrolidin-3-yl]triazole-4-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(3R)-1-(cyclopropylmethyl)piperidin-3-yl]triazole-4-carbaldehyde
CID 129496500
1-[(3S)-1-methylpiperidin-3-yl]triazole-4-carbaldehyde
CID 129495016
1-[(3S)-1-propanoylpyrrolidin-3-yl]triazole-4-carbaldehyde
CID 129497302
tert-butyl 3-(4-formyltriazol-1-yl)pyrrolidine-1-carboxylate
CID 121208717
1-[(1-ethylpyrrolidin-3-yl)methyl]triazole-4-carbaldehyde
CID 121208644
tert-butyl 4-(4-formyltriazol-1-yl)piperidine-1-carboxylate
CID 73013691
1-[[(3S)-1-methylpyrrolidin-3-yl]methyl]triazole-4-carbaldehyde
CID 129493579
1-(oxan-4-ylmethyl)triazole-4-carbaldehyde
CID 66215990
methyl 1-[1-(piperidin-3-ylmethyl)pyrrolidin-3-yl]triazole-4-carboxylate
CID 120856444
1-[1-(cyclohexylmethyl)pyrrolidin-3-yl]-4-methylpyrazole
CID 126947287
1-[1-[(3-methylcyclohexyl)methyl]azetidin-3-yl]triazole-4-carboxylic acid
CID 79308962
3-[1-[1-(cyclohexylmethyl)piperidin-4-yl]triazol-4-yl]pyridine
CID 46994455

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-1-(cyclopropylmethyl)pyrrolidin-3-yl]triazole-4-carbaldehyde?
The IUPAC name of 1-[(3S)-1-(cyclopropylmethyl)pyrrolidin-3-yl]triazole-4-carbaldehyde (CID 129496503) is 1-[(3S)-1-(cyclopropylmethyl)pyrrolidin-3-yl]triazole-4-carbaldehyde.
What is the SMILES notation for 1-[(3S)-1-(cyclopropylmethyl)pyrrolidin-3-yl]triazole-4-carbaldehyde?
The canonical SMILES for 1-[(3S)-1-(cyclopropylmethyl)pyrrolidin-3-yl]triazole-4-carbaldehyde is O=Cc1cn([C@H]2CCN(CC3CC3)C2)nn1.
What is the InChIKey of 1-[(3S)-1-(cyclopropylmethyl)pyrrolidin-3-yl]triazole-4-carbaldehyde?
The InChIKey is VMOJWDMIGHJZGS-NSHDSACASA-N. The full InChI is InChI=1S/C11H16N4O/c16-8-10-6-15(13-12-10)11-3-4-14(7-11)5-9-1-2-9/h6,8-9,11H,1-5,7H2/t11-/m0/s1.
What are the key properties of 1-[(3S)-1-(cyclopropylmethyl)pyrrolidin-3-yl]triazole-4-carbaldehyde?
1-[(3S)-1-(cyclopropylmethyl)pyrrolidin-3-yl]triazole-4-carbaldehyde has a molecular weight of 220.28 g/mol, XLogP of 0.75, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-1-(cyclopropylmethyl)pyrrolidin-3-yl]triazole-4-carbaldehyde is sourced from PubChem (CID 129496503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).