5-ethyl-1-(4-pyrrolidin-1-ylphenyl)triazole-4-carbaldehyde

C15H18N4O — CID 82199577

IUPAC5-ethyl-1-(4-pyrrolidin-1-ylphenyl)triazole-4-carbaldehyde
SMILESCCc1c(C=O)nnn1-c1ccc(N2CCCC2)cc1
InChIInChI=1S/C15H18N4O/c1-2-15-14(11-20)16-17-19(15)13-7-5-12(6-8-13)18-9-3-4-10-18/h5-8,11H,2-4,9-10H2,1H3
InChIKeyMTWBMHHWQGMIQB-UHFFFAOYSA-N
MW270.34 g/mol
LogP2.24
Rot. Bonds4

About 5-ethyl-1-(4-pyrrolidin-1-ylphenyl)triazole-4-carbaldehyde

5-ethyl-1-(4-pyrrolidin-1-ylphenyl)triazole-4-carbaldehyde (PubChem CID 82199577) has the molecular formula C15H18N4O and a molecular weight of 270.34 g/mol. Its IUPAC name is 5-ethyl-1-(4-pyrrolidin-1-ylphenyl)triazole-4-carbaldehyde.

Molecular Properties

Compound Name5-ethyl-1-(4-pyrrolidin-1-ylphenyl)triazole-4-carbaldehyde
PubChem CID82199577
Molecular FormulaC15H18N4O
Molecular Weight270.34 g/mol
Exact Mass270.15
IUPAC Name5-ethyl-1-(4-pyrrolidin-1-ylphenyl)triazole-4-carbaldehyde
SMILESCCc1c(C=O)nnn1-c1ccc(N2CCCC2)cc1
InChIInChI=1S/C15H18N4O/c1-2-15-14(11-20)16-17-19(15)13-7-5-12(6-8-13)18-9-3-4-10-18/h5-8,11H,2-4,9-10H2,1H3
InChIKeyMTWBMHHWQGMIQB-UHFFFAOYSA-N
XLogP2.24
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.34
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

5-propyl-1-(4-pyrrolidin-1-ylphenyl)triazole-4-carbaldehyde
CID 82199580
1-(4-ethylphenyl)-5-(2-methylpropyl)triazole-4-carbaldehyde
CID 82198380
1-(3-chloro-4-methoxyphenyl)-5-ethyltriazole-4-carbaldehyde
CID 82196646
5-ethyl-1-(2-methylphenyl)triazole-4-carbaldehyde
CID 82198163
5-(2-methylpropyl)-1-(4-pyrrolidin-1-ylphenyl)triazole-4-carboxylic acid
CID 94940297
1-[4-(diethylamino)phenyl]-5-(methoxymethyl)triazole-4-carbaldehyde
CID 82195458
methyl 3-(5-ethyl-4-formyltriazol-1-yl)benzoate
CID 82200544
[5-butyl-1-(4-piperidin-1-ylphenyl)triazol-4-yl]methanamine
CID 94939043
5-butyl-1-(4-ethoxyphenyl)triazole-4-carbaldehyde
CID 82195983
4-(5-butyl-4-formyltriazol-1-yl)benzenesulfonamide
CID 94938429
1-[6-(4-methylpiperidin-1-yl)-3-pyridinyl]-5-propyltriazole-4-carbaldehyde
CID 94962874
5-ethyl-1-methyltriazole-4-carbaldehyde
CID 82207628

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-1-(4-pyrrolidin-1-ylphenyl)triazole-4-carbaldehyde?
The IUPAC name of 5-ethyl-1-(4-pyrrolidin-1-ylphenyl)triazole-4-carbaldehyde (CID 82199577) is 5-ethyl-1-(4-pyrrolidin-1-ylphenyl)triazole-4-carbaldehyde.
What is the SMILES notation for 5-ethyl-1-(4-pyrrolidin-1-ylphenyl)triazole-4-carbaldehyde?
The canonical SMILES for 5-ethyl-1-(4-pyrrolidin-1-ylphenyl)triazole-4-carbaldehyde is CCc1c(C=O)nnn1-c1ccc(N2CCCC2)cc1.
What is the InChIKey of 5-ethyl-1-(4-pyrrolidin-1-ylphenyl)triazole-4-carbaldehyde?
The InChIKey is MTWBMHHWQGMIQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O/c1-2-15-14(11-20)16-17-19(15)13-7-5-12(6-8-13)18-9-3-4-10-18/h5-8,11H,2-4,9-10H2,1H3.
What are the key properties of 5-ethyl-1-(4-pyrrolidin-1-ylphenyl)triazole-4-carbaldehyde?
5-ethyl-1-(4-pyrrolidin-1-ylphenyl)triazole-4-carbaldehyde has a molecular weight of 270.34 g/mol, XLogP of 2.24, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-1-(4-pyrrolidin-1-ylphenyl)triazole-4-carbaldehyde is sourced from PubChem (CID 82199577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).