1-[2-[(1-methylpyrazol-3-yl)methylamino]-2-oxoethyl]triazole-4-carboxylic acid

C10H12N6O3 — CID 82874220

IUPAC1-[2-[(1-methylpyrazol-3-yl)methylamino]-2-oxoethyl]triazole-4-carboxylic acid
SMILESCn1ccc(CNC(=O)Cn2cc(C(=O)O)nn2)n1
InChIInChI=1S/C10H12N6O3/c1-15-3-2-7(13-15)4-11-9(17)6-16-5-8(10(18)19)12-14-16/h2-3,5H,4,6H2,1H3,(H,11,17)(H,18,19)
InChIKeyYWKLDWBTTIVKOI-UHFFFAOYSA-N
MW264.25 g/mol
LogP-0.97
Rot. Bonds5

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

1-[2-[(1-methylpyrazol-3-yl)methylamino]-2-oxoethyl]triazole-4-carboxylic acid (PubChem CID 82874220) has the molecular formula C10H12N6O3 and a molecular weight of 264.25 g/mol. Its IUPAC name is 1-[2-[(1-methylpyrazol-3-yl)methylamino]-2-oxoethyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-[(1-methylpyrazol-3-yl)methylamino]-2-oxoethyl]triazole-4-carboxylic acid
PubChem CID82874220
Molecular FormulaC10H12N6O3
Molecular Weight264.25 g/mol
Exact Mass264.10
IUPAC Name1-[2-[(1-methylpyrazol-3-yl)methylamino]-2-oxoethyl]triazole-4-carboxylic acid
SMILESCn1ccc(CNC(=O)Cn2cc(C(=O)O)nn2)n1
InChIInChI=1S/C10H12N6O3/c1-15-3-2-7(13-15)4-11-9(17)6-16-5-8(10(18)19)12-14-16/h2-3,5H,4,6H2,1H3,(H,11,17)(H,18,19)
InChIKeyYWKLDWBTTIVKOI-UHFFFAOYSA-N
XLogP-0.97
TPSA114.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.25
LogP ≤ 5-0.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-[2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-2-oxoethyl]triazole-4-carboxylic acid
CID 66288508
1-(2-aminoethyl)-N-[(1-methylpyrazol-3-yl)methyl]triazole-4-carboxamide
CID 82873730
1-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]triazole-4-carboxylic acid
CID 62059422
1-[2-[(5-bromothiophen-2-yl)methylamino]-2-oxoethyl]triazole-4-carboxylic acid
CID 66289559
1-[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl]triazole-4-carboxylic acid
CID 62060883
1-[2-[(3-chlorophenyl)methylamino]-2-oxoethyl]triazole-4-carboxylic acid
CID 66290374
1-[2-[2-(5-chlorothiophen-2-yl)ethylamino]-2-oxoethyl]triazole-4-carboxylic acid
CID 106041563
1-[2-oxo-2-(2-sulfamoylethylamino)ethyl]triazole-4-carboxylic acid
CID 66288282
1-[2-oxo-2-(2-piperazin-1-ylethylamino)ethyl]triazole-4-carboxylic acid
CID 66290153
1-[2-[(1-amino-2-methyl-1-oxopropan-2-yl)amino]-2-oxoethyl]triazole-4-carboxylic acid
CID 66289546
1-[2-oxo-2-(pyridin-4-ylamino)ethyl]triazole-4-carboxylic acid
CID 66288893
1-[2-oxo-2-[(2,2,3,3-tetramethylcyclopropyl)amino]ethyl]triazole-4-carboxylic acid
CID 79357071

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(1-methylpyrazol-3-yl)methylamino]-2-oxoethyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[2-[(1-methylpyrazol-3-yl)methylamino]-2-oxoethyl]triazole-4-carboxylic acid (CID 82874220) is 1-[2-[(1-methylpyrazol-3-yl)methylamino]-2-oxoethyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-[(1-methylpyrazol-3-yl)methylamino]-2-oxoethyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[2-[(1-methylpyrazol-3-yl)methylamino]-2-oxoethyl]triazole-4-carboxylic acid is Cn1ccc(CNC(=O)Cn2cc(C(=O)O)nn2)n1.
What is the InChIKey of 1-[2-[(1-methylpyrazol-3-yl)methylamino]-2-oxoethyl]triazole-4-carboxylic acid?
The InChIKey is YWKLDWBTTIVKOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N6O3/c1-15-3-2-7(13-15)4-11-9(17)6-16-5-8(10(18)19)12-14-16/h2-3,5H,4,6H2,1H3,(H,11,17)(H,18,19).
What are the key properties of 1-[2-[(1-methylpyrazol-3-yl)methylamino]-2-oxoethyl]triazole-4-carboxylic acid?
1-[2-[(1-methylpyrazol-3-yl)methylamino]-2-oxoethyl]triazole-4-carboxylic acid has a molecular weight of 264.25 g/mol, XLogP of -0.97, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(1-methylpyrazol-3-yl)methylamino]-2-oxoethyl]triazole-4-carboxylic acid is sourced from PubChem (CID 82874220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).