2-[methyl-[5-methyl-1-(2-propan-2-ylphenyl)-1,2,4-triazole-3-carbonyl]amino]acetic acid

C16H20N4O3 — CID 119172044

IUPAC2-[methyl-[5-methyl-1-(2-propan-2-ylphenyl)-1,2,4-triazole-3-carbonyl]amino]acetic acid
SMILESCc1nc(C(=O)N(C)CC(=O)O)nn1-c1ccccc1C(C)C
InChIInChI=1S/C16H20N4O3/c1-10(2)12-7-5-6-8-13(12)20-11(3)17-15(18-20)16(23)19(4)9-14(21)22/h5-8,10H,9H2,1-4H3,(H,21,22)
InChIKeyQOQNAHCYRJAUNI-UHFFFAOYSA-N
MW316.36 g/mol
LogP1.86
Rot. Bonds5

About 2-[methyl-[5-methyl-1-(2-propan-2-ylphenyl)-1,2,4-triazole-3-carbonyl]amino]acetic acid

2-[methyl-[5-methyl-1-(2-propan-2-ylphenyl)-1,2,4-triazole-3-carbonyl]amino]acetic acid (PubChem CID 119172044) has the molecular formula C16H20N4O3 and a molecular weight of 316.36 g/mol. Its IUPAC name is 2-[methyl-[5-methyl-1-(2-propan-2-ylphenyl)-1,2,4-triazole-3-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[methyl-[5-methyl-1-(2-propan-2-ylphenyl)-1,2,4-triazole-3-carbonyl]amino]acetic acid
PubChem CID119172044
Molecular FormulaC16H20N4O3
Molecular Weight316.36 g/mol
Exact Mass316.15
IUPAC Name2-[methyl-[5-methyl-1-(2-propan-2-ylphenyl)-1,2,4-triazole-3-carbonyl]amino]acetic acid
SMILESCc1nc(C(=O)N(C)CC(=O)O)nn1-c1ccccc1C(C)C
InChIInChI=1S/C16H20N4O3/c1-10(2)12-7-5-6-8-13(12)20-11(3)17-15(18-20)16(23)19(4)9-14(21)22/h5-8,10H,9H2,1-4H3,(H,21,22)
InChIKeyQOQNAHCYRJAUNI-UHFFFAOYSA-N
XLogP1.86
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

{[(1,5-diphenyl-1H-1,2,4-triazol-3-yl)carbonyl]amino}acetic acid
CID 900899
5-methyl-1-[2-(propan-2-yl)phenyl]-1H-1,2,4-triazole-3-carboxylic acid
CID 43652232
1-(4-fluorophenyl)-N,5-dimethyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-1,2,4-triazole-3-carboxamide
CID 17543460
N-[(4-Fluorophenyl)methyl]-5-methyl-1-(2-methylphenyl)-1H-1,2,4-triazole-3-carboxamide
CID 42692606
N-(cyclopropylmethyl)-N,5-dimethyl-1-(2-propan-2-ylphenyl)-1,2,4-triazole-3-carboxamide
CID 51103451
N,N,5-trimethyl-1-(2-propan-2-ylphenyl)-1,2,4-triazole-3-carboxamide
CID 51103533
N,5-dimethyl-N-(oxolan-2-ylmethyl)-1-(2-propan-2-ylphenyl)-1,2,4-triazole-3-carboxamide
CID 53541108
N-[2-(dimethylamino)-2-oxoethyl]-N,5-dimethyl-1-(2-propan-2-ylphenyl)-1,2,4-triazole-3-carboxamide
CID 56800632
5-Methyl-1-(2-methylphenyl)-N-(propan-2-YL)-1H-1,2,4-triazole-3-carboxamide
CID 42656766
N-cyclopropyl-5-methyl-1-(2-methylphenyl)-1,2,4-triazole-3-carboxamide
CID 42656767
N-Methyl-1-(4-methylphenyl)-N-(propan-2-YL)-1H-1,2,4-triazole-3-carboxamide
CID 42656769
N-Methyl-1-(2-methylphenyl)-N-(propan-2-YL)-1H-1,2,4-triazole-3-carboxamide
CID 42656774

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[5-methyl-1-(2-propan-2-ylphenyl)-1,2,4-triazole-3-carbonyl]amino]acetic acid?
The IUPAC name of 2-[methyl-[5-methyl-1-(2-propan-2-ylphenyl)-1,2,4-triazole-3-carbonyl]amino]acetic acid (CID 119172044) is 2-[methyl-[5-methyl-1-(2-propan-2-ylphenyl)-1,2,4-triazole-3-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[methyl-[5-methyl-1-(2-propan-2-ylphenyl)-1,2,4-triazole-3-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[methyl-[5-methyl-1-(2-propan-2-ylphenyl)-1,2,4-triazole-3-carbonyl]amino]acetic acid is Cc1nc(C(=O)N(C)CC(=O)O)nn1-c1ccccc1C(C)C.
What is the InChIKey of 2-[methyl-[5-methyl-1-(2-propan-2-ylphenyl)-1,2,4-triazole-3-carbonyl]amino]acetic acid?
The InChIKey is QOQNAHCYRJAUNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O3/c1-10(2)12-7-5-6-8-13(12)20-11(3)17-15(18-20)16(23)19(4)9-14(21)22/h5-8,10H,9H2,1-4H3,(H,21,22).
What are the key properties of 2-[methyl-[5-methyl-1-(2-propan-2-ylphenyl)-1,2,4-triazole-3-carbonyl]amino]acetic acid?
2-[methyl-[5-methyl-1-(2-propan-2-ylphenyl)-1,2,4-triazole-3-carbonyl]amino]acetic acid has a molecular weight of 316.36 g/mol, XLogP of 1.86, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[5-methyl-1-(2-propan-2-ylphenyl)-1,2,4-triazole-3-carbonyl]amino]acetic acid is sourced from PubChem (CID 119172044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).