ethyl 5-(difluoromethyl)-1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]triazole-4-carboxylate

C12H14F2N4O3 — CID 102645037

IUPACethyl 5-(difluoromethyl)-1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(Cc2nc(C)c(C)o2)c1C(F)F
InChIInChI=1S/C12H14F2N4O3/c1-4-20-12(19)9-10(11(13)14)18(17-16-9)5-8-15-6(2)7(3)21-8/h11H,4-5H2,1-3H3
InChIKeySJTCHLLQVVAVGU-UHFFFAOYSA-N
MW300.27 g/mol
LogP2.05
Rot. Bonds5

About ethyl 5-(difluoromethyl)-1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]triazole-4-carboxylate

ethyl 5-(difluoromethyl)-1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]triazole-4-carboxylate (PubChem CID 102645037) has the molecular formula C12H14F2N4O3 and a molecular weight of 300.27 g/mol. Its IUPAC name is ethyl 5-(difluoromethyl)-1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(difluoromethyl)-1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]triazole-4-carboxylate
PubChem CID102645037
Molecular FormulaC12H14F2N4O3
Molecular Weight300.27 g/mol
Exact Mass300.10
IUPAC Nameethyl 5-(difluoromethyl)-1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(Cc2nc(C)c(C)o2)c1C(F)F
InChIInChI=1S/C12H14F2N4O3/c1-4-20-12(19)9-10(11(13)14)18(17-16-9)5-8-15-6(2)7(3)21-8/h11H,4-5H2,1-3H3
InChIKeySJTCHLLQVVAVGU-UHFFFAOYSA-N
XLogP2.05
TPSA83.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.27
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[(4,5-Dimethyl-1,3-oxazol-2-yl)methyl]-5-(trifluoromethyl)triazole-4-carboxylic acid
CID 102642937
5-(Difluoromethyl)-1-[(5-methyl-1,3-oxazol-4-yl)methyl]triazole-4-carboxylic acid
CID 102644683
Ethyl 5-(difluoromethyl)-1-[(5-methyl-1,3-oxazol-4-yl)methyl]triazole-4-carboxylate
CID 102644967
Ethyl 1-[(5-methyl-1,3-oxazol-4-yl)methyl]-5-(trifluoromethyl)triazole-4-carboxylate
CID 103104735
5-(Difluoromethyl)-1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]triazole-4-carboxylic acid
CID 113720049
(4,5-Dimethyl-1,3-oxazol-2-yl)methyl 1-cyclopropyl-5-(trifluoromethyl)triazole-4-carboxylate
CID 154749544
1-[(4,5-Dimethyl-1,3-oxazol-2-yl)methyl]-5-methyltriazole-4-carboxylic acid
CID 62055938
1-[(4,5-Dimethyl-1,3-oxazol-2-yl)methyl]-5-(methoxymethyl)triazole-4-carboxylic acid
CID 102643514
Methyl 5-(methoxymethyl)-1-[(5-methyl-1,3-oxazol-4-yl)methyl]triazole-4-carboxylate
CID 102643720
Methyl 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-(methoxymethyl)triazole-4-carboxylate
CID 102643825
Methyl 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-propan-2-yltriazole-4-carboxylate
CID 102644135
Ethyl 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-methyltriazole-4-carboxylate
CID 103105112

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(difluoromethyl)-1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]triazole-4-carboxylate?
The IUPAC name of ethyl 5-(difluoromethyl)-1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]triazole-4-carboxylate (CID 102645037) is ethyl 5-(difluoromethyl)-1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(difluoromethyl)-1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]triazole-4-carboxylate?
The canonical SMILES for ethyl 5-(difluoromethyl)-1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]triazole-4-carboxylate is CCOC(=O)c1nnn(Cc2nc(C)c(C)o2)c1C(F)F.
What is the InChIKey of ethyl 5-(difluoromethyl)-1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]triazole-4-carboxylate?
The InChIKey is SJTCHLLQVVAVGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2N4O3/c1-4-20-12(19)9-10(11(13)14)18(17-16-9)5-8-15-6(2)7(3)21-8/h11H,4-5H2,1-3H3.
What are the key properties of ethyl 5-(difluoromethyl)-1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]triazole-4-carboxylate?
ethyl 5-(difluoromethyl)-1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]triazole-4-carboxylate has a molecular weight of 300.27 g/mol, XLogP of 2.05, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(difluoromethyl)-1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]triazole-4-carboxylate is sourced from PubChem (CID 102645037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).