methyl 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]triazole-4-carboxylate

C9H9F2N5O2 — CID 113252460

IUPACmethyl 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]triazole-4-carboxylate
SMILESCOC(=O)c1cn(Cc2nccn2C(F)F)nn1
InChIInChI=1S/C9H9F2N5O2/c1-18-8(17)6-4-15(14-13-6)5-7-12-2-3-16(7)9(10)11/h2-4,9H,5H2,1H3
InChIKeyBTANTYKUUMJFJO-UHFFFAOYSA-N
MW257.20 g/mol
LogP0.70
Rot. Bonds4

About methyl 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]triazole-4-carboxylate

methyl 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]triazole-4-carboxylate (PubChem CID 113252460) has the molecular formula C9H9F2N5O2 and a molecular weight of 257.20 g/mol. Its IUPAC name is methyl 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]triazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]triazole-4-carboxylate
PubChem CID113252460
Molecular FormulaC9H9F2N5O2
Molecular Weight257.20 g/mol
Exact Mass257.07
IUPAC Namemethyl 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]triazole-4-carboxylate
SMILESCOC(=O)c1cn(Cc2nccn2C(F)F)nn1
InChIInChI=1S/C9H9F2N5O2/c1-18-8(17)6-4-15(14-13-6)5-7-12-2-3-16(7)9(10)11/h2-4,9H,5H2,1H3
InChIKeyBTANTYKUUMJFJO-UHFFFAOYSA-N
XLogP0.70
TPSA74.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.20
LogP ≤ 50.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]triazole-4-carboxylate?
The IUPAC name of methyl 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]triazole-4-carboxylate (CID 113252460) is methyl 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]triazole-4-carboxylate.
What is the SMILES notation for methyl 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]triazole-4-carboxylate?
The canonical SMILES for methyl 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]triazole-4-carboxylate is COC(=O)c1cn(Cc2nccn2C(F)F)nn1.
What is the InChIKey of methyl 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]triazole-4-carboxylate?
The InChIKey is BTANTYKUUMJFJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F2N5O2/c1-18-8(17)6-4-15(14-13-6)5-7-12-2-3-16(7)9(10)11/h2-4,9H,5H2,1H3.
What are the key properties of methyl 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]triazole-4-carboxylate?
methyl 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]triazole-4-carboxylate has a molecular weight of 257.20 g/mol, XLogP of 0.70, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]triazole-4-carboxylate is sourced from PubChem (CID 113252460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).