methyl 2-(1-methyltriazol-4-yl)-1H-imidazole-5-carboxylate

C8H9N5O2 — CID 130598798

IUPACmethyl 2-(1-methyltriazol-4-yl)-1H-imidazole-5-carboxylate
SMILESCOC(=O)c1cnc(-c2cn(C)nn2)[nH]1
InChIInChI=1S/C8H9N5O2/c1-13-4-6(11-12-13)7-9-3-5(10-7)8(14)15-2/h3-4H,1-2H3,(H,9,10)
InChIKeyQZZAUZCREDPELM-UHFFFAOYSA-N
MW207.19 g/mol
LogP-0.01
Rot. Bonds2

About methyl 2-(1-methyltriazol-4-yl)-1H-imidazole-5-carboxylate

methyl 2-(1-methyltriazol-4-yl)-1H-imidazole-5-carboxylate (PubChem CID 130598798) has the molecular formula C8H9N5O2 and a molecular weight of 207.19 g/mol. Its IUPAC name is methyl 2-(1-methyltriazol-4-yl)-1H-imidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-(1-methyltriazol-4-yl)-1H-imidazole-5-carboxylate
PubChem CID130598798
Molecular FormulaC8H9N5O2
Molecular Weight207.19 g/mol
Exact Mass207.08
IUPAC Namemethyl 2-(1-methyltriazol-4-yl)-1H-imidazole-5-carboxylate
SMILESCOC(=O)c1cnc(-c2cn(C)nn2)[nH]1
InChIInChI=1S/C8H9N5O2/c1-13-4-6(11-12-13)7-9-3-5(10-7)8(14)15-2/h3-4H,1-2H3,(H,9,10)
InChIKeyQZZAUZCREDPELM-UHFFFAOYSA-N
XLogP-0.01
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.19
LogP ≤ 5-0.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(1-methyltriazol-4-yl)-1H-imidazole-5-carboxylate?
The IUPAC name of methyl 2-(1-methyltriazol-4-yl)-1H-imidazole-5-carboxylate (CID 130598798) is methyl 2-(1-methyltriazol-4-yl)-1H-imidazole-5-carboxylate.
What is the SMILES notation for methyl 2-(1-methyltriazol-4-yl)-1H-imidazole-5-carboxylate?
The canonical SMILES for methyl 2-(1-methyltriazol-4-yl)-1H-imidazole-5-carboxylate is COC(=O)c1cnc(-c2cn(C)nn2)[nH]1.
What is the InChIKey of methyl 2-(1-methyltriazol-4-yl)-1H-imidazole-5-carboxylate?
The InChIKey is QZZAUZCREDPELM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N5O2/c1-13-4-6(11-12-13)7-9-3-5(10-7)8(14)15-2/h3-4H,1-2H3,(H,9,10).
What are the key properties of methyl 2-(1-methyltriazol-4-yl)-1H-imidazole-5-carboxylate?
methyl 2-(1-methyltriazol-4-yl)-1H-imidazole-5-carboxylate has a molecular weight of 207.19 g/mol, XLogP of -0.01, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1-methyltriazol-4-yl)-1H-imidazole-5-carboxylate is sourced from PubChem (CID 130598798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).