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

C15H20N4O3 — CID 82201327

IUPAC1-[4-(diethylamino)phenyl]-5-(methoxymethyl)triazole-4-carboxylic acid
SMILESCCN(CC)c1ccc(-n2nnc(C(=O)O)c2COC)cc1
InChIInChI=1S/C15H20N4O3/c1-4-18(5-2)11-6-8-12(9-7-11)19-13(10-22-3)14(15(20)21)16-17-19/h6-9H,4-5,10H2,1-3H3,(H,20,21)
InChIKeyMPVRKFGBOPPCIQ-UHFFFAOYSA-N
MW304.35 g/mol
LogP1.96
Rot. Bonds7

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

1-[4-(diethylamino)phenyl]-5-(methoxymethyl)triazole-4-carboxylic acid (PubChem CID 82201327) has the molecular formula C15H20N4O3 and a molecular weight of 304.35 g/mol. Its IUPAC name is 1-[4-(diethylamino)phenyl]-5-(methoxymethyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[4-(diethylamino)phenyl]-5-(methoxymethyl)triazole-4-carboxylic acid
PubChem CID82201327
Molecular FormulaC15H20N4O3
Molecular Weight304.35 g/mol
Exact Mass304.15
IUPAC Name1-[4-(diethylamino)phenyl]-5-(methoxymethyl)triazole-4-carboxylic acid
SMILESCCN(CC)c1ccc(-n2nnc(C(=O)O)c2COC)cc1
InChIInChI=1S/C15H20N4O3/c1-4-18(5-2)11-6-8-12(9-7-11)19-13(10-22-3)14(15(20)21)16-17-19/h6-9H,4-5,10H2,1-3H3,(H,20,21)
InChIKeyMPVRKFGBOPPCIQ-UHFFFAOYSA-N
XLogP1.96
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(diethylamino)phenyl]-5-ethyltriazole-4-carboxylic acid
CID 82200975
1-[4-(diethylamino)phenyl]-5-(methoxymethyl)triazole-4-carbaldehyde
CID 82195458
5-(methoxymethyl)-1-(4-phenoxyphenyl)triazole-4-carboxylic acid
CID 53366312
methyl 1-(4-fluorophenyl)-5-(methoxymethyl)triazole-4-carboxylate
CID 94068970
1-(4-carboxyphenyl)-5-ethyltriazole-4-carboxylic acid
CID 56768611
5-(methoxymethyl)-1-(4-methylphenyl)-N-propan-2-yltriazole-4-carboxamide
CID 16651675
1-(2,5-dichlorophenyl)-5-(methoxymethyl)triazole-4-carboxylic acid
CID 28811222
N-benzyl-5-(methoxymethyl)-1-(4-methoxyphenyl)triazole-4-carboxamide
CID 16651847
1-[4-(difluoromethoxy)phenyl]-5-ethyltriazole-4-carboxylic acid
CID 43328693
5-(methoxymethyl)-1-propyltriazole-4-carboxylic acid
CID 82204864
5-benzyl-1-(4-hydroxyphenyl)triazole-4-carboxylic acid
CID 82201306
5-butyl-1-(4-tert-butylphenyl)triazole-4-carboxylic acid
CID 82201039

Frequently Asked Questions

What is the IUPAC name of 1-[4-(diethylamino)phenyl]-5-(methoxymethyl)triazole-4-carboxylic acid?
The IUPAC name of 1-[4-(diethylamino)phenyl]-5-(methoxymethyl)triazole-4-carboxylic acid (CID 82201327) is 1-[4-(diethylamino)phenyl]-5-(methoxymethyl)triazole-4-carboxylic acid.
What is the SMILES notation for 1-[4-(diethylamino)phenyl]-5-(methoxymethyl)triazole-4-carboxylic acid?
The canonical SMILES for 1-[4-(diethylamino)phenyl]-5-(methoxymethyl)triazole-4-carboxylic acid is CCN(CC)c1ccc(-n2nnc(C(=O)O)c2COC)cc1.
What is the InChIKey of 1-[4-(diethylamino)phenyl]-5-(methoxymethyl)triazole-4-carboxylic acid?
The InChIKey is MPVRKFGBOPPCIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O3/c1-4-18(5-2)11-6-8-12(9-7-11)19-13(10-22-3)14(15(20)21)16-17-19/h6-9H,4-5,10H2,1-3H3,(H,20,21).
What are the key properties of 1-[4-(diethylamino)phenyl]-5-(methoxymethyl)triazole-4-carboxylic acid?
1-[4-(diethylamino)phenyl]-5-(methoxymethyl)triazole-4-carboxylic acid has a molecular weight of 304.35 g/mol, XLogP of 1.96, 7 rotatable bonds, 1 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-carboxylic acid is sourced from PubChem (CID 82201327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).