5-[[(4-methyl-1,2,4-triazol-3-yl)methylamino]methyl]-1,2-oxazole-3-carboxylic acid

C9H11N5O3 — CID 103248649

IUPAC5-[[(4-methyl-1,2,4-triazol-3-yl)methylamino]methyl]-1,2-oxazole-3-carboxylic acid
SMILESCn1cnnc1CNCc1cc(C(=O)O)no1
InChIInChI=1S/C9H11N5O3/c1-14-5-11-12-8(14)4-10-3-6-2-7(9(15)16)13-17-6/h2,5,10H,3-4H2,1H3,(H,15,16)
InChIKeyKNGCKMDKNGWPOH-UHFFFAOYSA-N
MW237.22 g/mol
LogP-0.21
Rot. Bonds5

About 5-[[(4-methyl-1,2,4-triazol-3-yl)methylamino]methyl]-1,2-oxazole-3-carboxylic acid

5-[[(4-methyl-1,2,4-triazol-3-yl)methylamino]methyl]-1,2-oxazole-3-carboxylic acid (PubChem CID 103248649) has the molecular formula C9H11N5O3 and a molecular weight of 237.22 g/mol. Its IUPAC name is 5-[[(4-methyl-1,2,4-triazol-3-yl)methylamino]methyl]-1,2-oxazole-3-carboxylic acid.

Molecular Properties

Compound Name5-[[(4-methyl-1,2,4-triazol-3-yl)methylamino]methyl]-1,2-oxazole-3-carboxylic acid
PubChem CID103248649
Molecular FormulaC9H11N5O3
Molecular Weight237.22 g/mol
Exact Mass237.09
IUPAC Name5-[[(4-methyl-1,2,4-triazol-3-yl)methylamino]methyl]-1,2-oxazole-3-carboxylic acid
SMILESCn1cnnc1CNCc1cc(C(=O)O)no1
InChIInChI=1S/C9H11N5O3/c1-14-5-11-12-8(14)4-10-3-6-2-7(9(15)16)13-17-6/h2,5,10H,3-4H2,1H3,(H,15,16)
InChIKeyKNGCKMDKNGWPOH-UHFFFAOYSA-N
XLogP-0.21
TPSA106.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.22
LogP ≤ 5-0.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[[(4-methyl-1,2,4-triazol-3-yl)methylamino]methyl]-1,2-oxazole-3-carboxylic acid?
The IUPAC name of 5-[[(4-methyl-1,2,4-triazol-3-yl)methylamino]methyl]-1,2-oxazole-3-carboxylic acid (CID 103248649) is 5-[[(4-methyl-1,2,4-triazol-3-yl)methylamino]methyl]-1,2-oxazole-3-carboxylic acid.
What is the SMILES notation for 5-[[(4-methyl-1,2,4-triazol-3-yl)methylamino]methyl]-1,2-oxazole-3-carboxylic acid?
The canonical SMILES for 5-[[(4-methyl-1,2,4-triazol-3-yl)methylamino]methyl]-1,2-oxazole-3-carboxylic acid is Cn1cnnc1CNCc1cc(C(=O)O)no1.
What is the InChIKey of 5-[[(4-methyl-1,2,4-triazol-3-yl)methylamino]methyl]-1,2-oxazole-3-carboxylic acid?
The InChIKey is KNGCKMDKNGWPOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N5O3/c1-14-5-11-12-8(14)4-10-3-6-2-7(9(15)16)13-17-6/h2,5,10H,3-4H2,1H3,(H,15,16).
What are the key properties of 5-[[(4-methyl-1,2,4-triazol-3-yl)methylamino]methyl]-1,2-oxazole-3-carboxylic acid?
5-[[(4-methyl-1,2,4-triazol-3-yl)methylamino]methyl]-1,2-oxazole-3-carboxylic acid has a molecular weight of 237.22 g/mol, XLogP of -0.21, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(4-methyl-1,2,4-triazol-3-yl)methylamino]methyl]-1,2-oxazole-3-carboxylic acid is sourced from PubChem (CID 103248649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).