tert-butyl 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-methyltriazole-4-carboxylate

C14H20N4O3 — CID 103112741

IUPACtert-butyl 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-methyltriazole-4-carboxylate
SMILESCc1nc(Cn2nnc(C(=O)OC(C)(C)C)c2C)oc1C
InChIInChI=1S/C14H20N4O3/c1-8-10(3)20-11(15-8)7-18-9(2)12(16-17-18)13(19)21-14(4,5)6/h7H2,1-6H3
InChIKeyBPAHLTRUABFIMD-UHFFFAOYSA-N
MW292.34 g/mol
LogP2.19
Rot. Bonds3

About tert-butyl 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-methyltriazole-4-carboxylate

tert-butyl 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-methyltriazole-4-carboxylate (PubChem CID 103112741) has the molecular formula C14H20N4O3 and a molecular weight of 292.34 g/mol. Its IUPAC name is tert-butyl 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-methyltriazole-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-methyltriazole-4-carboxylate
PubChem CID103112741
Molecular FormulaC14H20N4O3
Molecular Weight292.34 g/mol
Exact Mass292.15
IUPAC Nametert-butyl 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-methyltriazole-4-carboxylate
SMILESCc1nc(Cn2nnc(C(=O)OC(C)(C)C)c2C)oc1C
InChIInChI=1S/C14H20N4O3/c1-8-10(3)20-11(15-8)7-18-9(2)12(16-17-18)13(19)21-14(4,5)6/h7H2,1-6H3
InChIKeyBPAHLTRUABFIMD-UHFFFAOYSA-N
XLogP2.19
TPSA83.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 52.19
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
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
(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 tert-butyl 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-methyltriazole-4-carboxylate?
The IUPAC name of tert-butyl 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-methyltriazole-4-carboxylate (CID 103112741) is tert-butyl 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-methyltriazole-4-carboxylate.
What is the SMILES notation for tert-butyl 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-methyltriazole-4-carboxylate?
The canonical SMILES for tert-butyl 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-methyltriazole-4-carboxylate is Cc1nc(Cn2nnc(C(=O)OC(C)(C)C)c2C)oc1C.
What is the InChIKey of tert-butyl 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-methyltriazole-4-carboxylate?
The InChIKey is BPAHLTRUABFIMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O3/c1-8-10(3)20-11(15-8)7-18-9(2)12(16-17-18)13(19)21-14(4,5)6/h7H2,1-6H3.
What are the key properties of tert-butyl 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-methyltriazole-4-carboxylate?
tert-butyl 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-methyltriazole-4-carboxylate has a molecular weight of 292.34 g/mol, XLogP of 2.19, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-methyltriazole-4-carboxylate is sourced from PubChem (CID 103112741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).