methyl 5-(1H-imidazol-2-yl)-2H-triazole-4-carboxylate

C7H7N5O2 — CID 165467047

IUPACmethyl 5-(1H-imidazol-2-yl)-2H-triazole-4-carboxylate
SMILESCOC(=O)c1n[nH]nc1-c1ncc[nH]1
InChIInChI=1S/C7H7N5O2/c1-14-7(13)5-4(10-12-11-5)6-8-2-3-9-6/h2-3H,1H3,(H,8,9)(H,10,11,12)
InChIKeyZKZDDSRQGBHSQT-UHFFFAOYSA-N
MW193.17 g/mol
LogP-0.02
Rot. Bonds2

About methyl 5-(1H-imidazol-2-yl)-2H-triazole-4-carboxylate

methyl 5-(1H-imidazol-2-yl)-2H-triazole-4-carboxylate (PubChem CID 165467047) has the molecular formula C7H7N5O2 and a molecular weight of 193.17 g/mol. Its IUPAC name is methyl 5-(1H-imidazol-2-yl)-2H-triazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-(1H-imidazol-2-yl)-2H-triazole-4-carboxylate
PubChem CID165467047
Molecular FormulaC7H7N5O2
Molecular Weight193.17 g/mol
Exact Mass193.06
IUPAC Namemethyl 5-(1H-imidazol-2-yl)-2H-triazole-4-carboxylate
SMILESCOC(=O)c1n[nH]nc1-c1ncc[nH]1
InChIInChI=1S/C7H7N5O2/c1-14-7(13)5-4(10-12-11-5)6-8-2-3-9-6/h2-3H,1H3,(H,8,9)(H,10,11,12)
InChIKeyZKZDDSRQGBHSQT-UHFFFAOYSA-N
XLogP-0.02
TPSA96.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.17
LogP ≤ 5-0.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 5-(1,3-oxazol-4-yl)-2H-triazole-4-carboxylate
CID 165462312
methyl 5-(3,4-dimethylphenyl)-2H-triazole-4-carboxylate
CID 121003420
5-methoxycarbonyl-2H-triazole-4-carboxylic acid
CID 12998517
3-(1H-imidazol-2-yl)pyrazine-2-carboxylic acid
CID 142758565
tris(2-(1H-imidazol-2-yl)-1H-imidazole);ruthenium
CID 20805474
methyl 5-(methylcarbamoyl)-2H-triazole-4-carboxylate
CID 146299699
4-(1H-imidazol-2-yl)-5-(1H-pyrrol-2-yl)-2H-triazole
CID 141030626
tert-butyl 5-pyrimidin-2-yl-2H-triazole-4-carboxylate
CID 165477282
methyl 5-[6-(trifluoromethoxy)isoquinolin-3-yl]-2H-triazole-4-carboxylate
CID 155422745
methyl 2-[[2-[4-(1H-imidazol-2-yl)benzoyl]oxyacetyl]amino]benzoate
CID 23943561
methyl 3-(2-methoxyethoxy)pyrazine-2-carboxylate
CID 141103984
methyl 2-(1H-imidazol-2-yl)propanoate
CID 67005810

Frequently Asked Questions

What is the IUPAC name of methyl 5-(1H-imidazol-2-yl)-2H-triazole-4-carboxylate?
The IUPAC name of methyl 5-(1H-imidazol-2-yl)-2H-triazole-4-carboxylate (CID 165467047) is methyl 5-(1H-imidazol-2-yl)-2H-triazole-4-carboxylate.
What is the SMILES notation for methyl 5-(1H-imidazol-2-yl)-2H-triazole-4-carboxylate?
The canonical SMILES for methyl 5-(1H-imidazol-2-yl)-2H-triazole-4-carboxylate is COC(=O)c1n[nH]nc1-c1ncc[nH]1.
What is the InChIKey of methyl 5-(1H-imidazol-2-yl)-2H-triazole-4-carboxylate?
The InChIKey is ZKZDDSRQGBHSQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7N5O2/c1-14-7(13)5-4(10-12-11-5)6-8-2-3-9-6/h2-3H,1H3,(H,8,9)(H,10,11,12).
What are the key properties of methyl 5-(1H-imidazol-2-yl)-2H-triazole-4-carboxylate?
methyl 5-(1H-imidazol-2-yl)-2H-triazole-4-carboxylate has a molecular weight of 193.17 g/mol, XLogP of -0.02, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(1H-imidazol-2-yl)-2H-triazole-4-carboxylate is sourced from PubChem (CID 165467047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).