1-[4-(diethylamino)phenyl]-5-(methoxymethyl)triazole-4-carbaldehyde

C15H20N4O2 — CID 82195458

IUPAC1-[4-(diethylamino)phenyl]-5-(methoxymethyl)triazole-4-carbaldehyde
SMILESCCN(CC)c1ccc(-n2nnc(C=O)c2COC)cc1
InChIInChI=1S/C15H20N4O2/c1-4-18(5-2)12-6-8-13(9-7-12)19-15(11-21-3)14(10-20)16-17-19/h6-10H,4-5,11H2,1-3H3
InChIKeySSSKWZWCLRNXDX-UHFFFAOYSA-N
MW288.35 g/mol
LogP2.07
Rot. Bonds7

About 1-[4-(diethylamino)phenyl]-5-(methoxymethyl)triazole-4-carbaldehyde

1-[4-(diethylamino)phenyl]-5-(methoxymethyl)triazole-4-carbaldehyde (PubChem CID 82195458) has the molecular formula C15H20N4O2 and a molecular weight of 288.35 g/mol. Its IUPAC name is 1-[4-(diethylamino)phenyl]-5-(methoxymethyl)triazole-4-carbaldehyde.

Molecular Properties

Compound Name1-[4-(diethylamino)phenyl]-5-(methoxymethyl)triazole-4-carbaldehyde
PubChem CID82195458
Molecular FormulaC15H20N4O2
Molecular Weight288.35 g/mol
Exact Mass288.16
IUPAC Name1-[4-(diethylamino)phenyl]-5-(methoxymethyl)triazole-4-carbaldehyde
SMILESCCN(CC)c1ccc(-n2nnc(C=O)c2COC)cc1
InChIInChI=1S/C15H20N4O2/c1-4-18(5-2)12-6-8-13(9-7-12)19-15(11-21-3)14(10-20)16-17-19/h6-10H,4-5,11H2,1-3H3
InChIKeySSSKWZWCLRNXDX-UHFFFAOYSA-N
XLogP2.07
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

1-[4-(diethylamino)phenyl]-5-(methoxymethyl)triazole-4-carboxylic acid
CID 82201327
1-(3-bromophenyl)-5-(methoxymethyl)triazole-4-carbaldehyde
CID 82196991
1-[4-(diethylamino)phenyl]triazole-4-carbaldehyde
CID 162427091
1-[4-(diethylamino)phenyl]-5-ethyltriazole-4-carboxylic acid
CID 82200975
1-(4-butoxyphenyl)-5-ethyltriazole-4-carbaldehyde
CID 82200450
1-(4-ethylphenyl)-5-(2-methylpropyl)triazole-4-carbaldehyde
CID 82198380
5-ethyl-1-(4-pyrrolidin-1-ylphenyl)triazole-4-carbaldehyde
CID 82199577
5-butyl-1-(4-ethoxyphenyl)triazole-4-carbaldehyde
CID 82195983
butyl 3-[4-formyl-5-(methoxymethyl)triazol-1-yl]benzoate
CID 94939997
1-(3-chloro-4-methoxyphenyl)-5-ethyltriazole-4-carbaldehyde
CID 82196646
5-[(4-fluorophenyl)methyl]-1-(4-methoxyphenyl)triazole-4-carbaldehyde
CID 94937033
5-propyl-1-(4-pyrrolidin-1-ylphenyl)triazole-4-carbaldehyde
CID 82199580

Frequently Asked Questions

What is the IUPAC name of 1-[4-(diethylamino)phenyl]-5-(methoxymethyl)triazole-4-carbaldehyde?
The IUPAC name of 1-[4-(diethylamino)phenyl]-5-(methoxymethyl)triazole-4-carbaldehyde (CID 82195458) is 1-[4-(diethylamino)phenyl]-5-(methoxymethyl)triazole-4-carbaldehyde.
What is the SMILES notation for 1-[4-(diethylamino)phenyl]-5-(methoxymethyl)triazole-4-carbaldehyde?
The canonical SMILES for 1-[4-(diethylamino)phenyl]-5-(methoxymethyl)triazole-4-carbaldehyde is CCN(CC)c1ccc(-n2nnc(C=O)c2COC)cc1.
What is the InChIKey of 1-[4-(diethylamino)phenyl]-5-(methoxymethyl)triazole-4-carbaldehyde?
The InChIKey is SSSKWZWCLRNXDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O2/c1-4-18(5-2)12-6-8-13(9-7-12)19-15(11-21-3)14(10-20)16-17-19/h6-10H,4-5,11H2,1-3H3.
What are the key properties of 1-[4-(diethylamino)phenyl]-5-(methoxymethyl)triazole-4-carbaldehyde?
1-[4-(diethylamino)phenyl]-5-(methoxymethyl)triazole-4-carbaldehyde has a molecular weight of 288.35 g/mol, XLogP of 2.07, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(diethylamino)phenyl]-5-(methoxymethyl)triazole-4-carbaldehyde is sourced from PubChem (CID 82195458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).