(4,5-dimethyl-1,3-oxazol-2-yl)methyl 1-cyclopropyl-5-(trifluoromethyl)triazole-4-carboxylate

C13H13F3N4O3 — CID 154749544

IUPAC(4,5-dimethyl-1,3-oxazol-2-yl)methyl 1-cyclopropyl-5-(trifluoromethyl)triazole-4-carboxylate
SMILESCc1nc(COC(=O)c2nnn(C3CC3)c2C(F)(F)F)oc1C
InChIInChI=1S/C13H13F3N4O3/c1-6-7(2)23-9(17-6)5-22-12(21)10-11(13(14,15)16)20(19-18-10)8-3-4-8/h8H,3-5H2,1-2H3
InChIKeyXOTCPAKITGKVGI-UHFFFAOYSA-N
MW330.27 g/mol
LogP2.59
Rot. Bonds4

About (4,5-dimethyl-1,3-oxazol-2-yl)methyl 1-cyclopropyl-5-(trifluoromethyl)triazole-4-carboxylate

(4,5-dimethyl-1,3-oxazol-2-yl)methyl 1-cyclopropyl-5-(trifluoromethyl)triazole-4-carboxylate (PubChem CID 154749544) has the molecular formula C13H13F3N4O3 and a molecular weight of 330.27 g/mol. Its IUPAC name is (4,5-dimethyl-1,3-oxazol-2-yl)methyl 1-cyclopropyl-5-(trifluoromethyl)triazole-4-carboxylate.

Molecular Properties

Compound Name(4,5-dimethyl-1,3-oxazol-2-yl)methyl 1-cyclopropyl-5-(trifluoromethyl)triazole-4-carboxylate
PubChem CID154749544
Molecular FormulaC13H13F3N4O3
Molecular Weight330.27 g/mol
Exact Mass330.09
IUPAC Name(4,5-dimethyl-1,3-oxazol-2-yl)methyl 1-cyclopropyl-5-(trifluoromethyl)triazole-4-carboxylate
SMILESCc1nc(COC(=O)c2nnn(C3CC3)c2C(F)(F)F)oc1C
InChIInChI=1S/C13H13F3N4O3/c1-6-7(2)23-9(17-6)5-22-12(21)10-11(13(14,15)16)20(19-18-10)8-3-4-8/h8H,3-5H2,1-2H3
InChIKeyXOTCPAKITGKVGI-UHFFFAOYSA-N
XLogP2.59
TPSA83.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.27
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (4,5-dimethyl-1,3-oxazol-2-yl)methyl 1-cyclopropyl-5-(trifluoromethyl)triazole-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(4,5-Dimethyl-1,3-oxazol-2-yl)methyl]-5-(trifluoromethyl)triazole-4-carboxylic acid
CID 102642937
Ethyl 5-(difluoromethyl)-1-[(5-methyl-1,3-oxazol-4-yl)methyl]triazole-4-carboxylate
CID 102644967
Ethyl 5-(difluoromethyl)-1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]triazole-4-carboxylate
CID 102645037
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
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 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-(methoxymethyl)triazole-4-carboxylate
CID 102643825
Ethyl 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-methyltriazole-4-carboxylate
CID 103105112
Ethyl 5-(chloromethyl)-1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]triazole-4-carboxylate
CID 103109444
2-Methoxyethyl 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-methyltriazole-4-carboxylate
CID 103112161
Tert-butyl 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-methyltriazole-4-carboxylate
CID 103112741

Frequently Asked Questions

What is the IUPAC name of (4,5-dimethyl-1,3-oxazol-2-yl)methyl 1-cyclopropyl-5-(trifluoromethyl)triazole-4-carboxylate?
The IUPAC name of (4,5-dimethyl-1,3-oxazol-2-yl)methyl 1-cyclopropyl-5-(trifluoromethyl)triazole-4-carboxylate (CID 154749544) is (4,5-dimethyl-1,3-oxazol-2-yl)methyl 1-cyclopropyl-5-(trifluoromethyl)triazole-4-carboxylate.
What is the SMILES notation for (4,5-dimethyl-1,3-oxazol-2-yl)methyl 1-cyclopropyl-5-(trifluoromethyl)triazole-4-carboxylate?
The canonical SMILES for (4,5-dimethyl-1,3-oxazol-2-yl)methyl 1-cyclopropyl-5-(trifluoromethyl)triazole-4-carboxylate is Cc1nc(COC(=O)c2nnn(C3CC3)c2C(F)(F)F)oc1C.
What is the InChIKey of (4,5-dimethyl-1,3-oxazol-2-yl)methyl 1-cyclopropyl-5-(trifluoromethyl)triazole-4-carboxylate?
The InChIKey is XOTCPAKITGKVGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N4O3/c1-6-7(2)23-9(17-6)5-22-12(21)10-11(13(14,15)16)20(19-18-10)8-3-4-8/h8H,3-5H2,1-2H3.
What are the key properties of (4,5-dimethyl-1,3-oxazol-2-yl)methyl 1-cyclopropyl-5-(trifluoromethyl)triazole-4-carboxylate?
(4,5-dimethyl-1,3-oxazol-2-yl)methyl 1-cyclopropyl-5-(trifluoromethyl)triazole-4-carboxylate has a molecular weight of 330.27 g/mol, XLogP of 2.59, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4,5-dimethyl-1,3-oxazol-2-yl)methyl 1-cyclopropyl-5-(trifluoromethyl)triazole-4-carboxylate is sourced from PubChem (CID 154749544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).