3-[2-(4-tert-butylanilino)-2-oxoethyl]triazole-4-carboxylic acid

C15H18N4O3 — CID 82194777

IUPAC3-[2-(4-tert-butylanilino)-2-oxoethyl]triazole-4-carboxylic acid
SMILESCC(C)(C)c1ccc(NC(=O)Cn2nncc2C(=O)O)cc1
InChIInChI=1S/C15H18N4O3/c1-15(2,3)10-4-6-11(7-5-10)17-13(20)9-19-12(14(21)22)8-16-18-19/h4-8H,9H2,1-3H3,(H,17,20)(H,21,22)
InChIKeyQMSHLSVXDOYMDP-UHFFFAOYSA-N
MW302.33 g/mol
LogP1.91
Rot. Bonds4

About 3-[2-(4-tert-butylanilino)-2-oxoethyl]triazole-4-carboxylic acid

3-[2-(4-tert-butylanilino)-2-oxoethyl]triazole-4-carboxylic acid (PubChem CID 82194777) has the molecular formula C15H18N4O3 and a molecular weight of 302.33 g/mol. Its IUPAC name is 3-[2-(4-tert-butylanilino)-2-oxoethyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name3-[2-(4-tert-butylanilino)-2-oxoethyl]triazole-4-carboxylic acid
PubChem CID82194777
Molecular FormulaC15H18N4O3
Molecular Weight302.33 g/mol
Exact Mass302.14
IUPAC Name3-[2-(4-tert-butylanilino)-2-oxoethyl]triazole-4-carboxylic acid
SMILESCC(C)(C)c1ccc(NC(=O)Cn2nncc2C(=O)O)cc1
InChIInChI=1S/C15H18N4O3/c1-15(2,3)10-4-6-11(7-5-10)17-13(20)9-19-12(14(21)22)8-16-18-19/h4-8H,9H2,1-3H3,(H,17,20)(H,21,22)
InChIKeyQMSHLSVXDOYMDP-UHFFFAOYSA-N
XLogP1.91
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-[2-(4-tert-butylanilino)-2-oxoethyl]triazol-4-yl]acetic acid
CID 94935664
N-(4-tert-butylphenyl)-2-(3,5-dimethylpyrazol-1-yl)acetamide
CID 27285546
3-[2-(2,3-dimethylanilino)-2-oxoethyl]triazole-4-carboxylic acid
CID 82194727
2-[3-[2-(4-acetamidoanilino)-2-oxoethyl]triazol-4-yl]acetic acid
CID 94935663
N-(4-tert-butylphenyl)-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
CID 7919313
3-(2-amino-2-oxoethyl)triazole-4-carboxylic acid
CID 82194780
N'-(4-tert-butylphenyl)-N-phenylpropanediamide
CID 108952831
N-(4-tert-butylphenyl)-2-(4-oxopiperidin-1-yl)acetamide
CID 82342704
N-(4-tert-butylphenyl)-2-(5-phenyltetrazol-2-yl)acetamide
CID 16508157
1-[2-(4-tert-butylanilino)-2-oxoethyl]piperidine-4-carboxylic acid;hydrochloride
CID 119906651
4-(4-tert-butylanilino)-4-oxobutanoic acid
CID 670635
2-[5-(aminomethyl)triazol-1-yl]-N-(3,4-dimethylphenyl)acetamide
CID 82201953

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-tert-butylanilino)-2-oxoethyl]triazole-4-carboxylic acid?
The IUPAC name of 3-[2-(4-tert-butylanilino)-2-oxoethyl]triazole-4-carboxylic acid (CID 82194777) is 3-[2-(4-tert-butylanilino)-2-oxoethyl]triazole-4-carboxylic acid.
What is the SMILES notation for 3-[2-(4-tert-butylanilino)-2-oxoethyl]triazole-4-carboxylic acid?
The canonical SMILES for 3-[2-(4-tert-butylanilino)-2-oxoethyl]triazole-4-carboxylic acid is CC(C)(C)c1ccc(NC(=O)Cn2nncc2C(=O)O)cc1.
What is the InChIKey of 3-[2-(4-tert-butylanilino)-2-oxoethyl]triazole-4-carboxylic acid?
The InChIKey is QMSHLSVXDOYMDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O3/c1-15(2,3)10-4-6-11(7-5-10)17-13(20)9-19-12(14(21)22)8-16-18-19/h4-8H,9H2,1-3H3,(H,17,20)(H,21,22).
What are the key properties of 3-[2-(4-tert-butylanilino)-2-oxoethyl]triazole-4-carboxylic acid?
3-[2-(4-tert-butylanilino)-2-oxoethyl]triazole-4-carboxylic acid has a molecular weight of 302.33 g/mol, XLogP of 1.91, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-tert-butylanilino)-2-oxoethyl]triazole-4-carboxylic acid is sourced from PubChem (CID 82194777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).