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

C16H20N4O — CID 82199580

IUPAC5-propyl-1-(4-pyrrolidin-1-ylphenyl)triazole-4-carbaldehyde
SMILESCCCc1c(C=O)nnn1-c1ccc(N2CCCC2)cc1
InChIInChI=1S/C16H20N4O/c1-2-5-16-15(12-21)17-18-20(16)14-8-6-13(7-9-14)19-10-3-4-11-19/h6-9,12H,2-5,10-11H2,1H3
InChIKeyGKRJPKIWRWLMLS-UHFFFAOYSA-N
MW284.36 g/mol
LogP2.63
Rot. Bonds5

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

5-propyl-1-(4-pyrrolidin-1-ylphenyl)triazole-4-carbaldehyde (PubChem CID 82199580) has the molecular formula C16H20N4O and a molecular weight of 284.36 g/mol. Its IUPAC name is 5-propyl-1-(4-pyrrolidin-1-ylphenyl)triazole-4-carbaldehyde.

Molecular Properties

Compound Name5-propyl-1-(4-pyrrolidin-1-ylphenyl)triazole-4-carbaldehyde
PubChem CID82199580
Molecular FormulaC16H20N4O
Molecular Weight284.36 g/mol
Exact Mass284.16
IUPAC Name5-propyl-1-(4-pyrrolidin-1-ylphenyl)triazole-4-carbaldehyde
SMILESCCCc1c(C=O)nnn1-c1ccc(N2CCCC2)cc1
InChIInChI=1S/C16H20N4O/c1-2-5-16-15(12-21)17-18-20(16)14-8-6-13(7-9-14)19-10-3-4-11-19/h6-9,12H,2-5,10-11H2,1H3
InChIKeyGKRJPKIWRWLMLS-UHFFFAOYSA-N
XLogP2.63
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 52.63
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-ethyl-1-(4-pyrrolidin-1-ylphenyl)triazole-4-carbaldehyde
CID 82199577
1-[6-(4-methylpiperidin-1-yl)-3-pyridinyl]-5-propyltriazole-4-carbaldehyde
CID 94962874
5-butyl-1-(4-ethoxyphenyl)triazole-4-carbaldehyde
CID 82195983
[5-butyl-1-(4-piperidin-1-ylphenyl)triazol-4-yl]methanamine
CID 94939043
4-(5-butyl-4-formyltriazol-1-yl)benzenesulfonamide
CID 94938429
1-(4-chloro-3-nitrophenyl)-5-propyltriazole-4-carbaldehyde
CID 82197757
1-(4-methoxy-3-nitrophenyl)-5-propyltriazole-4-carbaldehyde
CID 82197393
5-(2-cyclohexylethyl)-1-(3,4-dimethylphenyl)triazole-4-carbaldehyde
CID 94936978
5-(5-butyl-4-formyltriazol-1-yl)-2-hydroxybenzoic acid
CID 82199258
1-(4-ethylphenyl)-5-(2-methylpropyl)triazole-4-carbaldehyde
CID 82198380
5-propyl-1-(1,3-thiazol-2-yl)triazole-4-carbaldehyde
CID 82220778
5-butyl-1-(3,4-diethoxyphenyl)triazole-4-carbaldehyde
CID 94940144

Frequently Asked Questions

What is the IUPAC name of 5-propyl-1-(4-pyrrolidin-1-ylphenyl)triazole-4-carbaldehyde?
The IUPAC name of 5-propyl-1-(4-pyrrolidin-1-ylphenyl)triazole-4-carbaldehyde (CID 82199580) is 5-propyl-1-(4-pyrrolidin-1-ylphenyl)triazole-4-carbaldehyde.
What is the SMILES notation for 5-propyl-1-(4-pyrrolidin-1-ylphenyl)triazole-4-carbaldehyde?
The canonical SMILES for 5-propyl-1-(4-pyrrolidin-1-ylphenyl)triazole-4-carbaldehyde is CCCc1c(C=O)nnn1-c1ccc(N2CCCC2)cc1.
What is the InChIKey of 5-propyl-1-(4-pyrrolidin-1-ylphenyl)triazole-4-carbaldehyde?
The InChIKey is GKRJPKIWRWLMLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O/c1-2-5-16-15(12-21)17-18-20(16)14-8-6-13(7-9-14)19-10-3-4-11-19/h6-9,12H,2-5,10-11H2,1H3.
What are the key properties of 5-propyl-1-(4-pyrrolidin-1-ylphenyl)triazole-4-carbaldehyde?
5-propyl-1-(4-pyrrolidin-1-ylphenyl)triazole-4-carbaldehyde has a molecular weight of 284.36 g/mol, XLogP of 2.63, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-propyl-1-(4-pyrrolidin-1-ylphenyl)triazole-4-carbaldehyde is sourced from PubChem (CID 82199580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).