1-[2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-2-oxoethyl]triazole-4-carboxylic acid

C9H11N7O3 — CID 66288508

IUPAC1-[2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-2-oxoethyl]triazole-4-carboxylic acid
SMILESCn1cnnc1CNC(=O)Cn1cc(C(=O)O)nn1
InChIInChI=1S/C9H11N7O3/c1-15-5-11-13-7(15)2-10-8(17)4-16-3-6(9(18)19)12-14-16/h3,5H,2,4H2,1H3,(H,10,17)(H,18,19)
InChIKeyPDJIPVLMPLHZTC-UHFFFAOYSA-N
MW265.23 g/mol
LogP-1.58
Rot. Bonds5

About 1-[2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-2-oxoethyl]triazole-4-carboxylic acid

1-[2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-2-oxoethyl]triazole-4-carboxylic acid (PubChem CID 66288508) has the molecular formula C9H11N7O3 and a molecular weight of 265.23 g/mol. Its IUPAC name is 1-[2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-2-oxoethyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-2-oxoethyl]triazole-4-carboxylic acid
PubChem CID66288508
Molecular FormulaC9H11N7O3
Molecular Weight265.23 g/mol
Exact Mass265.09
IUPAC Name1-[2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-2-oxoethyl]triazole-4-carboxylic acid
SMILESCn1cnnc1CNC(=O)Cn1cc(C(=O)O)nn1
InChIInChI=1S/C9H11N7O3/c1-15-5-11-13-7(15)2-10-8(17)4-16-3-6(9(18)19)12-14-16/h3,5H,2,4H2,1H3,(H,10,17)(H,18,19)
InChIKeyPDJIPVLMPLHZTC-UHFFFAOYSA-N
XLogP-1.58
TPSA127.82 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.23
LogP ≤ 5-1.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

1-[2-[(1-methylpyrazol-3-yl)methylamino]-2-oxoethyl]triazole-4-carboxylic acid
CID 82874220
2-[4-[[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]methyl]triazol-1-yl]acetic acid
CID 115458673
N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-oxobutanamide
CID 61004110
1-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]triazole-4-carboxylic acid
CID 62059422
1-[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl]triazole-4-carboxylic acid
CID 62060883
6-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-6-oxohexanoic acid
CID 54895602
1-[2-oxo-2-(2-sulfamoylethylamino)ethyl]triazole-4-carboxylic acid
CID 66288282
1-[2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]ethyl]triazole-4-carboxylic acid
CID 103248670
1-[2-[(5-bromothiophen-2-yl)methylamino]-2-oxoethyl]triazole-4-carboxylic acid
CID 66289559
1-[2-[[3-(butan-2-ylamino)-3-oxopropyl]amino]-2-oxoethyl]triazole-4-carboxylic acid
CID 66288710
1-[2-[(3-fluorophenyl)methylamino]-2-oxoethyl]triazole-4-carboxylic acid
CID 66289938
1-[2-[(3-chlorophenyl)methylamino]-2-oxoethyl]triazole-4-carboxylic acid
CID 66290374

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-2-oxoethyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-2-oxoethyl]triazole-4-carboxylic acid (CID 66288508) is 1-[2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-2-oxoethyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-2-oxoethyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-2-oxoethyl]triazole-4-carboxylic acid is Cn1cnnc1CNC(=O)Cn1cc(C(=O)O)nn1.
What is the InChIKey of 1-[2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-2-oxoethyl]triazole-4-carboxylic acid?
The InChIKey is PDJIPVLMPLHZTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N7O3/c1-15-5-11-13-7(15)2-10-8(17)4-16-3-6(9(18)19)12-14-16/h3,5H,2,4H2,1H3,(H,10,17)(H,18,19).
What are the key properties of 1-[2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-2-oxoethyl]triazole-4-carboxylic acid?
1-[2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-2-oxoethyl]triazole-4-carboxylic acid has a molecular weight of 265.23 g/mol, XLogP of -1.58, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-2-oxoethyl]triazole-4-carboxylic acid is sourced from PubChem (CID 66288508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).