5-ethyl-1-[(1-methyltriazol-4-yl)methyl]triazole-4-carboxylic acid

C9H12N6O2 — CID 107052610

IUPAC5-ethyl-1-[(1-methyltriazol-4-yl)methyl]triazole-4-carboxylic acid
SMILESCCc1c(C(=O)O)nnn1Cc1cn(C)nn1
InChIInChI=1S/C9H12N6O2/c1-3-7-8(9(16)17)11-13-15(7)5-6-4-14(2)12-10-6/h4H,3,5H2,1-2H3,(H,16,17)
InChIKeyMWZCBEPVSIFDNK-UHFFFAOYSA-N
MW236.23 g/mol
LogP-0.28
Rot. Bonds4

About 5-ethyl-1-[(1-methyltriazol-4-yl)methyl]triazole-4-carboxylic acid

5-ethyl-1-[(1-methyltriazol-4-yl)methyl]triazole-4-carboxylic acid (PubChem CID 107052610) has the molecular formula C9H12N6O2 and a molecular weight of 236.23 g/mol. Its IUPAC name is 5-ethyl-1-[(1-methyltriazol-4-yl)methyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-ethyl-1-[(1-methyltriazol-4-yl)methyl]triazole-4-carboxylic acid
PubChem CID107052610
Molecular FormulaC9H12N6O2
Molecular Weight236.23 g/mol
Exact Mass236.10
IUPAC Name5-ethyl-1-[(1-methyltriazol-4-yl)methyl]triazole-4-carboxylic acid
SMILESCCc1c(C(=O)O)nnn1Cc1cn(C)nn1
InChIInChI=1S/C9H12N6O2/c1-3-7-8(9(16)17)11-13-15(7)5-6-4-14(2)12-10-6/h4H,3,5H2,1-2H3,(H,16,17)
InChIKeyMWZCBEPVSIFDNK-UHFFFAOYSA-N
XLogP-0.28
TPSA98.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.23
LogP ≤ 5-0.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-tert-butyl-1-[(1-methyltriazol-4-yl)methyl]triazole-4-carboxylic acid
CID 107052608
methyl 1-[(1-methyltriazol-4-yl)methyl]-5-propyltriazole-4-carboxylate
CID 107052668
5-(3-methylimidazol-4-yl)-1-[(1-methyltriazol-4-yl)methyl]triazole-4-carboxylic acid
CID 107052673
1-[(4,6-diamino-1,3,5-triazin-2-yl)methyl]-5-ethyltriazole-4-carboxylic acid
CID 55031636
1-[(4-bromophenyl)methyl]-5-ethyltriazole-4-carboxylic acid
CID 53489605
5-ethyl-1-[(4-fluorophenyl)methyl]triazole-4-carboxylic acid
CID 53366340
5-ethyl-1-(imidazo[1,2-a]pyrimidin-2-ylmethyl)triazole-4-carboxylic acid
CID 62060125
1-(3-carboxypropyl)-5-ethyltriazole-4-carboxylic acid
CID 82211957
5-ethyl-1-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl]triazole-4-carboxylic acid
CID 62060911
5-ethyl-1-[(4-propan-2-ylphenyl)methyl]triazole-4-carboxylic acid
CID 62060762
1-[(1-cyclopentylpyrazol-3-yl)methyl]-5-ethyltriazole-4-carboxylic acid
CID 64778276
5-ethyl-1-(2-hydroxy-2-methylpropyl)triazole-4-carboxylic acid
CID 62060604

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-1-[(1-methyltriazol-4-yl)methyl]triazole-4-carboxylic acid?
The IUPAC name of 5-ethyl-1-[(1-methyltriazol-4-yl)methyl]triazole-4-carboxylic acid (CID 107052610) is 5-ethyl-1-[(1-methyltriazol-4-yl)methyl]triazole-4-carboxylic acid.
What is the SMILES notation for 5-ethyl-1-[(1-methyltriazol-4-yl)methyl]triazole-4-carboxylic acid?
The canonical SMILES for 5-ethyl-1-[(1-methyltriazol-4-yl)methyl]triazole-4-carboxylic acid is CCc1c(C(=O)O)nnn1Cc1cn(C)nn1.
What is the InChIKey of 5-ethyl-1-[(1-methyltriazol-4-yl)methyl]triazole-4-carboxylic acid?
The InChIKey is MWZCBEPVSIFDNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N6O2/c1-3-7-8(9(16)17)11-13-15(7)5-6-4-14(2)12-10-6/h4H,3,5H2,1-2H3,(H,16,17).
What are the key properties of 5-ethyl-1-[(1-methyltriazol-4-yl)methyl]triazole-4-carboxylic acid?
5-ethyl-1-[(1-methyltriazol-4-yl)methyl]triazole-4-carboxylic acid has a molecular weight of 236.23 g/mol, XLogP of -0.28, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-1-[(1-methyltriazol-4-yl)methyl]triazole-4-carboxylic acid is sourced from PubChem (CID 107052610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).