methyl 5-(difluoromethyl)-2-methyltriazole-4-carboxylate

C6H7F2N3O2 — CID 67022998

IUPACmethyl 5-(difluoromethyl)-2-methyltriazole-4-carboxylate
SMILESCOC(=O)c1nn(C)nc1C(F)F
InChIInChI=1S/C6H7F2N3O2/c1-11-9-3(5(7)8)4(10-11)6(12)13-2/h5H,1-2H3
InChIKeyHLDMPBPZZVOFGA-UHFFFAOYSA-N
MW191.14 g/mol
LogP0.54
Rot. Bonds2

About methyl 5-(difluoromethyl)-2-methyltriazole-4-carboxylate

methyl 5-(difluoromethyl)-2-methyltriazole-4-carboxylate (PubChem CID 67022998) has the molecular formula C6H7F2N3O2 and a molecular weight of 191.14 g/mol. Its IUPAC name is methyl 5-(difluoromethyl)-2-methyltriazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-(difluoromethyl)-2-methyltriazole-4-carboxylate
PubChem CID67022998
Molecular FormulaC6H7F2N3O2
Molecular Weight191.14 g/mol
Exact Mass191.05
IUPAC Namemethyl 5-(difluoromethyl)-2-methyltriazole-4-carboxylate
SMILESCOC(=O)c1nn(C)nc1C(F)F
InChIInChI=1S/C6H7F2N3O2/c1-11-9-3(5(7)8)4(10-11)6(12)13-2/h5H,1-2H3
InChIKeyHLDMPBPZZVOFGA-UHFFFAOYSA-N
XLogP0.54
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.14
LogP ≤ 50.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-ethyl-5-(trifluoromethyl)-2H-1,2,3-triazole-4-carboxylic acid
CID 129990123
Methyl 5-methyl-1-(2,2,2-trifluoroethoxy)triazole-4-carboxylate
CID 135080677
methyl 5-methyl-1H-1,2,3-triazole-4-carboxylate
CID 10307866
Ethyl 5-(trifluoromethyl)-1H-1,2,3-triazole-4-carboxylate
CID 57574489
Methyl 5-(fluoromethyl)-2-methyltriazole-4-carboxylate
CID 59138065
2-methyl-5-(trifluoromethyl)-2H-1,2,3-triazole-4-carboxylic acid
CID 66849176
Ethyl 2-ethyl-5-(trifluoromethyl)triazole-4-carboxylate
CID 67023008
Ethyl 2-cyclopentyl-5-(trifluoromethyl)triazole-4-carboxylate
CID 67023024
5-(Fluoromethyl)-2-methyltriazole-4-carboxylic acid
CID 67023028
Ethyl 2-methyl-5-(trifluoromethyl)triazole-4-carboxylate
CID 67023031
Ethyl 2-propan-2-yl-5-(trifluoromethyl)triazole-4-carboxylate
CID 67023039
2-di-fluoromethyl-5-methyl-2H-[1,2,3]triazole-4-carboxylic acid ethyl ester
CID 67023040

Frequently Asked Questions

What is the IUPAC name of methyl 5-(difluoromethyl)-2-methyltriazole-4-carboxylate?
The IUPAC name of methyl 5-(difluoromethyl)-2-methyltriazole-4-carboxylate (CID 67022998) is methyl 5-(difluoromethyl)-2-methyltriazole-4-carboxylate.
What is the SMILES notation for methyl 5-(difluoromethyl)-2-methyltriazole-4-carboxylate?
The canonical SMILES for methyl 5-(difluoromethyl)-2-methyltriazole-4-carboxylate is COC(=O)c1nn(C)nc1C(F)F.
What is the InChIKey of methyl 5-(difluoromethyl)-2-methyltriazole-4-carboxylate?
The InChIKey is HLDMPBPZZVOFGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7F2N3O2/c1-11-9-3(5(7)8)4(10-11)6(12)13-2/h5H,1-2H3.
What are the key properties of methyl 5-(difluoromethyl)-2-methyltriazole-4-carboxylate?
methyl 5-(difluoromethyl)-2-methyltriazole-4-carboxylate has a molecular weight of 191.14 g/mol, XLogP of 0.54, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(difluoromethyl)-2-methyltriazole-4-carboxylate is sourced from PubChem (CID 67022998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).