4-[2-[2-(4,5-dimethyl-1,2,4-triazol-3-yl)ethylamino]-2-oxoethyl]-3-methylbenzoic acid

C16H20N4O3 — CID 166275418

IUPAC4-[2-[2-(4,5-dimethyl-1,2,4-triazol-3-yl)ethylamino]-2-oxoethyl]-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1CC(=O)NCCc1nnc(C)n1C
InChIInChI=1S/C16H20N4O3/c1-10-8-13(16(22)23)5-4-12(10)9-15(21)17-7-6-14-19-18-11(2)20(14)3/h4-5,8H,6-7,9H2,1-3H3,(H,17,21)(H,22,23)
InChIKeyAANGLGSQGTUJBM-UHFFFAOYSA-N
MW316.36 g/mol
LogP1.03
Rot. Bonds6

About 4-[2-[2-(4,5-dimethyl-1,2,4-triazol-3-yl)ethylamino]-2-oxoethyl]-3-methylbenzoic acid

4-[2-[2-(4,5-dimethyl-1,2,4-triazol-3-yl)ethylamino]-2-oxoethyl]-3-methylbenzoic acid (PubChem CID 166275418) has the molecular formula C16H20N4O3 and a molecular weight of 316.36 g/mol. Its IUPAC name is 4-[2-[2-(4,5-dimethyl-1,2,4-triazol-3-yl)ethylamino]-2-oxoethyl]-3-methylbenzoic acid.

Molecular Properties

Compound Name4-[2-[2-(4,5-dimethyl-1,2,4-triazol-3-yl)ethylamino]-2-oxoethyl]-3-methylbenzoic acid
PubChem CID166275418
Molecular FormulaC16H20N4O3
Molecular Weight316.36 g/mol
Exact Mass316.15
IUPAC Name4-[2-[2-(4,5-dimethyl-1,2,4-triazol-3-yl)ethylamino]-2-oxoethyl]-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1CC(=O)NCCc1nnc(C)n1C
InChIInChI=1S/C16H20N4O3/c1-10-8-13(16(22)23)5-4-12(10)9-15(21)17-7-6-14-19-18-11(2)20(14)3/h4-5,8H,6-7,9H2,1-3H3,(H,17,21)(H,22,23)
InChIKeyAANGLGSQGTUJBM-UHFFFAOYSA-N
XLogP1.03
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[2-[2-(4,5-dimethyl-1,2,4-triazol-3-yl)ethylamino]-2-oxoethyl]-3-methylbenzoic acid with MolForge

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Related Compounds

5-[2-[2-(4,5-dimethyl-1,2,4-triazol-3-yl)ethylamino]-2-oxoethyl]thiophene-3-carboxylic acid
CID 167962284
3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylsulfonyl]-4-methylbenzoic acid
CID 43524935
3-methyl-4-(methylaminomethyl)benzoic acid
CID 117219353
3-methyl-4-[2-[2-(1-methyltriazol-4-yl)propan-2-ylamino]-2-oxoethyl]benzoic acid
CID 166275432
2-(2,4-dimethylphenyl)-N-(2-phenylethyl)acetamide
CID 100770824
N-[2-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)ethyl]benzamide
CID 146126691
4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-3-ethoxybenzoic acid
CID 43524865
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]indole-6-carboxylic acid
CID 102911797
ethane;4-ethyl-3-methylbenzoic acid
CID 144686494
4-(4,5-dimethyl-1,2,4-triazol-3-yl)butanoic acid
CID 50988979
4-(fluoromethyl)-3-methylbenzoic acid
CID 91883690
4-methyl-3-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]benzoic acid
CID 62118709

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-(4,5-dimethyl-1,2,4-triazol-3-yl)ethylamino]-2-oxoethyl]-3-methylbenzoic acid?
The IUPAC name of 4-[2-[2-(4,5-dimethyl-1,2,4-triazol-3-yl)ethylamino]-2-oxoethyl]-3-methylbenzoic acid (CID 166275418) is 4-[2-[2-(4,5-dimethyl-1,2,4-triazol-3-yl)ethylamino]-2-oxoethyl]-3-methylbenzoic acid.
What is the SMILES notation for 4-[2-[2-(4,5-dimethyl-1,2,4-triazol-3-yl)ethylamino]-2-oxoethyl]-3-methylbenzoic acid?
The canonical SMILES for 4-[2-[2-(4,5-dimethyl-1,2,4-triazol-3-yl)ethylamino]-2-oxoethyl]-3-methylbenzoic acid is Cc1cc(C(=O)O)ccc1CC(=O)NCCc1nnc(C)n1C.
What is the InChIKey of 4-[2-[2-(4,5-dimethyl-1,2,4-triazol-3-yl)ethylamino]-2-oxoethyl]-3-methylbenzoic acid?
The InChIKey is AANGLGSQGTUJBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O3/c1-10-8-13(16(22)23)5-4-12(10)9-15(21)17-7-6-14-19-18-11(2)20(14)3/h4-5,8H,6-7,9H2,1-3H3,(H,17,21)(H,22,23).
What are the key properties of 4-[2-[2-(4,5-dimethyl-1,2,4-triazol-3-yl)ethylamino]-2-oxoethyl]-3-methylbenzoic acid?
4-[2-[2-(4,5-dimethyl-1,2,4-triazol-3-yl)ethylamino]-2-oxoethyl]-3-methylbenzoic acid has a molecular weight of 316.36 g/mol, XLogP of 1.03, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-(4,5-dimethyl-1,2,4-triazol-3-yl)ethylamino]-2-oxoethyl]-3-methylbenzoic acid is sourced from PubChem (CID 166275418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).