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

C15H20N4O2 — CID 82200975

IUPAC1-[4-(diethylamino)phenyl]-5-ethyltriazole-4-carboxylic acid
SMILESCCc1c(C(=O)O)nnn1-c1ccc(N(CC)CC)cc1
InChIInChI=1S/C15H20N4O2/c1-4-13-14(15(20)21)16-17-19(13)12-9-7-11(8-10-12)18(5-2)6-3/h7-10H,4-6H2,1-3H3,(H,20,21)
InChIKeyZIMMKDVQGQYVAJ-UHFFFAOYSA-N
MW288.35 g/mol
LogP2.37
Rot. Bonds6

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

1-[4-(diethylamino)phenyl]-5-ethyltriazole-4-carboxylic acid (PubChem CID 82200975) has the molecular formula C15H20N4O2 and a molecular weight of 288.35 g/mol. Its IUPAC name is 1-[4-(diethylamino)phenyl]-5-ethyltriazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[4-(diethylamino)phenyl]-5-ethyltriazole-4-carboxylic acid
PubChem CID82200975
Molecular FormulaC15H20N4O2
Molecular Weight288.35 g/mol
Exact Mass288.16
IUPAC Name1-[4-(diethylamino)phenyl]-5-ethyltriazole-4-carboxylic acid
SMILESCCc1c(C(=O)O)nnn1-c1ccc(N(CC)CC)cc1
InChIInChI=1S/C15H20N4O2/c1-4-13-14(15(20)21)16-17-19(13)12-9-7-11(8-10-12)18(5-2)6-3/h7-10H,4-6H2,1-3H3,(H,20,21)
InChIKeyZIMMKDVQGQYVAJ-UHFFFAOYSA-N
XLogP2.37
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(methoxymethyl)triazole-4-carboxylic acid
CID 82201327
1-(4-carboxyphenyl)-5-ethyltriazole-4-carboxylic acid
CID 56768611
1-[4-(difluoromethoxy)phenyl]-5-ethyltriazole-4-carboxylic acid
CID 43328693
1-(3-carboxy-4-chlorophenyl)-5-ethyltriazole-4-carboxylic acid
CID 82200980
5-ethyl-1-(3-fluoro-4-methylphenyl)triazole-4-carboxylic acid
CID 43142098
1-(6-bromonaphthalen-2-yl)-5-ethyltriazole-4-carboxylic acid
CID 81266807
5-ethyl-1-(1-methylpyrazol-3-yl)triazole-4-carboxylic acid
CID 79778683
5-ethyl-1-(2-hydroxyphenyl)triazole-4-carboxylic acid
CID 105492249
5-ethyl-N,1-diphenyltriazole-4-carboxamide
CID 15944220
5-ethyl-1-(4-methyl-3-nitrophenyl)triazole-4-carboxylic acid
CID 43381113
1-[4-(diethylamino)phenyl]-2-ethylpyrrole-3-carboxylic acid
CID 82362588
5-ethyl-1-(4-methoxy-3-nitrophenyl)triazole-4-carboxylic acid
CID 82200978

Frequently Asked Questions

What is the IUPAC name of 1-[4-(diethylamino)phenyl]-5-ethyltriazole-4-carboxylic acid?
The IUPAC name of 1-[4-(diethylamino)phenyl]-5-ethyltriazole-4-carboxylic acid (CID 82200975) is 1-[4-(diethylamino)phenyl]-5-ethyltriazole-4-carboxylic acid.
What is the SMILES notation for 1-[4-(diethylamino)phenyl]-5-ethyltriazole-4-carboxylic acid?
The canonical SMILES for 1-[4-(diethylamino)phenyl]-5-ethyltriazole-4-carboxylic acid is CCc1c(C(=O)O)nnn1-c1ccc(N(CC)CC)cc1.
What is the InChIKey of 1-[4-(diethylamino)phenyl]-5-ethyltriazole-4-carboxylic acid?
The InChIKey is ZIMMKDVQGQYVAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O2/c1-4-13-14(15(20)21)16-17-19(13)12-9-7-11(8-10-12)18(5-2)6-3/h7-10H,4-6H2,1-3H3,(H,20,21).
What are the key properties of 1-[4-(diethylamino)phenyl]-5-ethyltriazole-4-carboxylic acid?
1-[4-(diethylamino)phenyl]-5-ethyltriazole-4-carboxylic acid has a molecular weight of 288.35 g/mol, XLogP of 2.37, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(diethylamino)phenyl]-5-ethyltriazole-4-carboxylic acid is sourced from PubChem (CID 82200975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).