3-methyl-4-[2-[2-(1-methyltriazol-4-yl)propan-2-ylamino]-2-oxoethyl]benzoic acid

C16H20N4O3 — CID 166275432

IUPAC3-methyl-4-[2-[2-(1-methyltriazol-4-yl)propan-2-ylamino]-2-oxoethyl]benzoic acid
SMILESCc1cc(C(=O)O)ccc1CC(=O)NC(C)(C)c1cn(C)nn1
InChIInChI=1S/C16H20N4O3/c1-10-7-12(15(22)23)6-5-11(10)8-14(21)17-16(2,3)13-9-20(4)19-18-13/h5-7,9H,8H2,1-4H3,(H,17,21)(H,22,23)
InChIKeyMTXDNPXWJRJDDB-UHFFFAOYSA-N
MW316.36 g/mol
LogP1.42
Rot. Bonds5

About 3-methyl-4-[2-[2-(1-methyltriazol-4-yl)propan-2-ylamino]-2-oxoethyl]benzoic acid

3-methyl-4-[2-[2-(1-methyltriazol-4-yl)propan-2-ylamino]-2-oxoethyl]benzoic acid (PubChem CID 166275432) has the molecular formula C16H20N4O3 and a molecular weight of 316.36 g/mol. Its IUPAC name is 3-methyl-4-[2-[2-(1-methyltriazol-4-yl)propan-2-ylamino]-2-oxoethyl]benzoic acid.

Molecular Properties

Compound Name3-methyl-4-[2-[2-(1-methyltriazol-4-yl)propan-2-ylamino]-2-oxoethyl]benzoic acid
PubChem CID166275432
Molecular FormulaC16H20N4O3
Molecular Weight316.36 g/mol
Exact Mass316.15
IUPAC Name3-methyl-4-[2-[2-(1-methyltriazol-4-yl)propan-2-ylamino]-2-oxoethyl]benzoic acid
SMILESCc1cc(C(=O)O)ccc1CC(=O)NC(C)(C)c1cn(C)nn1
InChIInChI=1S/C16H20N4O3/c1-10-7-12(15(22)23)6-5-11(10)8-14(21)17-16(2,3)13-9-20(4)19-18-13/h5-7,9H,8H2,1-4H3,(H,17,21)(H,22,23)
InChIKeyMTXDNPXWJRJDDB-UHFFFAOYSA-N
XLogP1.42
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 ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[2-[2-(4,5-dimethyl-1,2,4-triazol-3-yl)ethylamino]-2-oxoethyl]-3-methylbenzoic acid
CID 166275418
3-methyl-4-(methylaminomethyl)benzoic acid
CID 117219353
ethane;4-ethyl-3-methylbenzoic acid
CID 144686494
3-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]benzoic acid
CID 154014889
4-(fluoromethyl)-3-methylbenzoic acid
CID 91883690
3-fluoro-4-[[methyl-[(1-methyltriazol-4-yl)methyl]amino]methyl]benzoic acid
CID 167744989
2-amino-N-[2-(1-phenyltriazol-4-yl)propan-2-yl]acetamide
CID 119345024
2-chloro-N-[2-(1-propan-2-yltriazol-4-yl)propan-2-yl]acetamide
CID 166406372
3-methyl-4-(2,2,2-trifluoroethyl)benzoic acid
CID 91883693
4-[(4-carboxyphenyl)methylamino]-3-methylbenzoic acid
CID 65348016
4-[(4-iodopyrazol-1-yl)methyl]-3-methylbenzoic acid
CID 114485641
1-(4-chloro-3-methylphenyl)-2-(1-methyltriazol-4-yl)ethanone
CID 107062652

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[2-[2-(1-methyltriazol-4-yl)propan-2-ylamino]-2-oxoethyl]benzoic acid?
The IUPAC name of 3-methyl-4-[2-[2-(1-methyltriazol-4-yl)propan-2-ylamino]-2-oxoethyl]benzoic acid (CID 166275432) is 3-methyl-4-[2-[2-(1-methyltriazol-4-yl)propan-2-ylamino]-2-oxoethyl]benzoic acid.
What is the SMILES notation for 3-methyl-4-[2-[2-(1-methyltriazol-4-yl)propan-2-ylamino]-2-oxoethyl]benzoic acid?
The canonical SMILES for 3-methyl-4-[2-[2-(1-methyltriazol-4-yl)propan-2-ylamino]-2-oxoethyl]benzoic acid is Cc1cc(C(=O)O)ccc1CC(=O)NC(C)(C)c1cn(C)nn1.
What is the InChIKey of 3-methyl-4-[2-[2-(1-methyltriazol-4-yl)propan-2-ylamino]-2-oxoethyl]benzoic acid?
The InChIKey is MTXDNPXWJRJDDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O3/c1-10-7-12(15(22)23)6-5-11(10)8-14(21)17-16(2,3)13-9-20(4)19-18-13/h5-7,9H,8H2,1-4H3,(H,17,21)(H,22,23).
What are the key properties of 3-methyl-4-[2-[2-(1-methyltriazol-4-yl)propan-2-ylamino]-2-oxoethyl]benzoic acid?
3-methyl-4-[2-[2-(1-methyltriazol-4-yl)propan-2-ylamino]-2-oxoethyl]benzoic acid has a molecular weight of 316.36 g/mol, XLogP of 1.42, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[2-[2-(1-methyltriazol-4-yl)propan-2-ylamino]-2-oxoethyl]benzoic acid is sourced from PubChem (CID 166275432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).