2-[2-methylpropyl-[3-methyl-4-(1,2,4-triazol-1-yl)benzoyl]amino]acetic acid

C16H20N4O3 — CID 119193255

IUPAC2-[2-methylpropyl-[3-methyl-4-(1,2,4-triazol-1-yl)benzoyl]amino]acetic acid
SMILESCc1cc(C(=O)N(CC(=O)O)CC(C)C)ccc1-n1cncn1
InChIInChI=1S/C16H20N4O3/c1-11(2)7-19(8-15(21)22)16(23)13-4-5-14(12(3)6-13)20-10-17-9-18-20/h4-6,9-11H,7-8H2,1-3H3,(H,21,22)
InChIKeyIICDYTSJGGTDRP-UHFFFAOYSA-N
MW316.36 g/mol
LogP1.76
Rot. Bonds6

About 2-[2-methylpropyl-[3-methyl-4-(1,2,4-triazol-1-yl)benzoyl]amino]acetic acid

2-[2-methylpropyl-[3-methyl-4-(1,2,4-triazol-1-yl)benzoyl]amino]acetic acid (PubChem CID 119193255) has the molecular formula C16H20N4O3 and a molecular weight of 316.36 g/mol. Its IUPAC name is 2-[2-methylpropyl-[3-methyl-4-(1,2,4-triazol-1-yl)benzoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[2-methylpropyl-[3-methyl-4-(1,2,4-triazol-1-yl)benzoyl]amino]acetic acid
PubChem CID119193255
Molecular FormulaC16H20N4O3
Molecular Weight316.36 g/mol
Exact Mass316.15
IUPAC Name2-[2-methylpropyl-[3-methyl-4-(1,2,4-triazol-1-yl)benzoyl]amino]acetic acid
SMILESCc1cc(C(=O)N(CC(=O)O)CC(C)C)ccc1-n1cncn1
InChIInChI=1S/C16H20N4O3/c1-11(2)7-19(8-15(21)22)16(23)13-4-5-14(12(3)6-13)20-10-17-9-18-20/h4-6,9-11H,7-8H2,1-3H3,(H,21,22)
InChIKeyIICDYTSJGGTDRP-UHFFFAOYSA-N
XLogP1.76
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[2-methylpropyl-[3-nitro-4-(1,2,4-triazol-1-yl)benzoyl]amino]propanoic acid
CID 119190626
4-[methyl-[3-methyl-4-(1,2,4-triazol-1-yl)benzoyl]amino]butanoic acid
CID 119173243
3-[2-methylpropyl-(3-methyl-4-pyrazol-1-ylbenzoyl)amino]propanoic acid
CID 122107272
(2R)-4-methyl-2-[[3-methyl-4-(1,2,4-triazol-1-yl)benzoyl]amino]pentanoic acid
CID 119364166
2-[(3-methylbenzoyl)-(2-methylpropyl)amino]acetic acid
CID 55133359
N-(3-amino-2,2-dimethylpropyl)-N,3-dimethyl-4-(1,2,4-triazol-1-yl)benzamide
CID 119657150
2-[(3-methoxy-4-methylbenzoyl)-(2-methylpropyl)amino]acetic acid
CID 62033906
3-methyl-4-(1,2,4-triazol-1-yl)benzenecarbothioamide
CID 60929947
2-[3H-benzimidazole-5-carbonyl(2-methylpropyl)amino]acetic acid
CID 63072381
N-(2-methylpropyl)-N-propan-2-yl-4-(1,2,4-triazol-1-yl)benzamide
CID 23588515
[4-(1-aminoethyl)piperidin-1-yl]-[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methanone
CID 119521017
2-[[2-(aminomethyl)pyridine-4-carbonyl]-(2-methylpropyl)amino]acetic acid
CID 114326521

Frequently Asked Questions

What is the IUPAC name of 2-[2-methylpropyl-[3-methyl-4-(1,2,4-triazol-1-yl)benzoyl]amino]acetic acid?
The IUPAC name of 2-[2-methylpropyl-[3-methyl-4-(1,2,4-triazol-1-yl)benzoyl]amino]acetic acid (CID 119193255) is 2-[2-methylpropyl-[3-methyl-4-(1,2,4-triazol-1-yl)benzoyl]amino]acetic acid.
What is the SMILES notation for 2-[2-methylpropyl-[3-methyl-4-(1,2,4-triazol-1-yl)benzoyl]amino]acetic acid?
The canonical SMILES for 2-[2-methylpropyl-[3-methyl-4-(1,2,4-triazol-1-yl)benzoyl]amino]acetic acid is Cc1cc(C(=O)N(CC(=O)O)CC(C)C)ccc1-n1cncn1.
What is the InChIKey of 2-[2-methylpropyl-[3-methyl-4-(1,2,4-triazol-1-yl)benzoyl]amino]acetic acid?
The InChIKey is IICDYTSJGGTDRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O3/c1-11(2)7-19(8-15(21)22)16(23)13-4-5-14(12(3)6-13)20-10-17-9-18-20/h4-6,9-11H,7-8H2,1-3H3,(H,21,22).
What are the key properties of 2-[2-methylpropyl-[3-methyl-4-(1,2,4-triazol-1-yl)benzoyl]amino]acetic acid?
2-[2-methylpropyl-[3-methyl-4-(1,2,4-triazol-1-yl)benzoyl]amino]acetic acid has a molecular weight of 316.36 g/mol, XLogP of 1.76, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methylpropyl-[3-methyl-4-(1,2,4-triazol-1-yl)benzoyl]amino]acetic acid is sourced from PubChem (CID 119193255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).