2-[3-[2-(4-tert-butylanilino)-2-oxoethyl]triazol-4-yl]acetic acid

C16H20N4O3 — CID 94935664

IUPAC2-[3-[2-(4-tert-butylanilino)-2-oxoethyl]triazol-4-yl]acetic acid
SMILESCC(C)(C)c1ccc(NC(=O)Cn2nncc2CC(=O)O)cc1
InChIInChI=1S/C16H20N4O3/c1-16(2,3)11-4-6-12(7-5-11)18-14(21)10-20-13(8-15(22)23)9-17-19-20/h4-7,9H,8,10H2,1-3H3,(H,18,21)(H,22,23)
InChIKeyRJOYOLYOVSGHSI-UHFFFAOYSA-N
MW316.36 g/mol
LogP1.84
Rot. Bonds5

About 2-[3-[2-(4-tert-butylanilino)-2-oxoethyl]triazol-4-yl]acetic acid

2-[3-[2-(4-tert-butylanilino)-2-oxoethyl]triazol-4-yl]acetic acid (PubChem CID 94935664) has the molecular formula C16H20N4O3 and a molecular weight of 316.36 g/mol. Its IUPAC name is 2-[3-[2-(4-tert-butylanilino)-2-oxoethyl]triazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[2-(4-tert-butylanilino)-2-oxoethyl]triazol-4-yl]acetic acid
PubChem CID94935664
Molecular FormulaC16H20N4O3
Molecular Weight316.36 g/mol
Exact Mass316.15
IUPAC Name2-[3-[2-(4-tert-butylanilino)-2-oxoethyl]triazol-4-yl]acetic acid
SMILESCC(C)(C)c1ccc(NC(=O)Cn2nncc2CC(=O)O)cc1
InChIInChI=1S/C16H20N4O3/c1-16(2,3)11-4-6-12(7-5-11)18-14(21)10-20-13(8-15(22)23)9-17-19-20/h4-7,9H,8,10H2,1-3H3,(H,18,21)(H,22,23)
InChIKeyRJOYOLYOVSGHSI-UHFFFAOYSA-N
XLogP1.84
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-[2-(4-acetamidoanilino)-2-oxoethyl]triazol-4-yl]acetic acid
CID 94935663
3-[2-(4-tert-butylanilino)-2-oxoethyl]triazole-4-carboxylic acid
CID 82194777
N-(4-tert-butylphenyl)-2-(3,5-dimethylpyrazol-1-yl)acetamide
CID 27285546
2-[5-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]triazol-1-yl]-N-(4-methylphenyl)acetamide
CID 156597502
2-[5-(aminomethyl)triazol-1-yl]-N-(3,4-dimethylphenyl)acetamide
CID 82201953
4-(4-tert-butylanilino)-4-oxobutanoic acid
CID 670635
N-(4-tert-butylphenyl)-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
CID 7919313
N'-(4-tert-butylphenyl)-N-phenylpropanediamide
CID 108952831
N-(4-tert-butylphenyl)-2-(5-phenyltetrazol-2-yl)acetamide
CID 16508157
N-(4-tert-butylphenyl)-N'-[4-(diethylamino)phenyl]propanediamide
CID 108954726
5-(4-tert-butylanilino)-3-methyl-5-oxopentanoic acid
CID 62965373
N-(4-tert-butylphenyl)-2-(1,3-dioxoisoindol-2-yl)acetamide
CID 7658806

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(4-tert-butylanilino)-2-oxoethyl]triazol-4-yl]acetic acid?
The IUPAC name of 2-[3-[2-(4-tert-butylanilino)-2-oxoethyl]triazol-4-yl]acetic acid (CID 94935664) is 2-[3-[2-(4-tert-butylanilino)-2-oxoethyl]triazol-4-yl]acetic acid.
What is the SMILES notation for 2-[3-[2-(4-tert-butylanilino)-2-oxoethyl]triazol-4-yl]acetic acid?
The canonical SMILES for 2-[3-[2-(4-tert-butylanilino)-2-oxoethyl]triazol-4-yl]acetic acid is CC(C)(C)c1ccc(NC(=O)Cn2nncc2CC(=O)O)cc1.
What is the InChIKey of 2-[3-[2-(4-tert-butylanilino)-2-oxoethyl]triazol-4-yl]acetic acid?
The InChIKey is RJOYOLYOVSGHSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O3/c1-16(2,3)11-4-6-12(7-5-11)18-14(21)10-20-13(8-15(22)23)9-17-19-20/h4-7,9H,8,10H2,1-3H3,(H,18,21)(H,22,23).
What are the key properties of 2-[3-[2-(4-tert-butylanilino)-2-oxoethyl]triazol-4-yl]acetic acid?
2-[3-[2-(4-tert-butylanilino)-2-oxoethyl]triazol-4-yl]acetic acid has a molecular weight of 316.36 g/mol, XLogP of 1.84, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(4-tert-butylanilino)-2-oxoethyl]triazol-4-yl]acetic acid is sourced from PubChem (CID 94935664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).