methyl 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-propan-2-yltriazole-4-carboxylate

C13H18N4O3 — CID 102644135

IUPACmethyl 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-propan-2-yltriazole-4-carboxylate
SMILESCOC(=O)c1nnn(Cc2nc(C)c(C)o2)c1C(C)C
InChIInChI=1S/C13H18N4O3/c1-7(2)12-11(13(18)19-5)15-16-17(12)6-10-14-8(3)9(4)20-10/h7H,6H2,1-5H3
InChIKeyBGSXTKKKFUIUNZ-UHFFFAOYSA-N
MW278.31 g/mol
LogP1.84
Rot. Bonds4

About methyl 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-propan-2-yltriazole-4-carboxylate

methyl 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-propan-2-yltriazole-4-carboxylate (PubChem CID 102644135) has the molecular formula C13H18N4O3 and a molecular weight of 278.31 g/mol. Its IUPAC name is methyl 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-propan-2-yltriazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-propan-2-yltriazole-4-carboxylate
PubChem CID102644135
Molecular FormulaC13H18N4O3
Molecular Weight278.31 g/mol
Exact Mass278.14
IUPAC Namemethyl 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-propan-2-yltriazole-4-carboxylate
SMILESCOC(=O)c1nnn(Cc2nc(C)c(C)o2)c1C(C)C
InChIInChI=1S/C13H18N4O3/c1-7(2)12-11(13(18)19-5)15-16-17(12)6-10-14-8(3)9(4)20-10/h7H,6H2,1-5H3
InChIKeyBGSXTKKKFUIUNZ-UHFFFAOYSA-N
XLogP1.84
TPSA83.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-propan-2-yltriazole-4-carboxylate?
The IUPAC name of methyl 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-propan-2-yltriazole-4-carboxylate (CID 102644135) is methyl 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-propan-2-yltriazole-4-carboxylate.
What is the SMILES notation for methyl 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-propan-2-yltriazole-4-carboxylate?
The canonical SMILES for methyl 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-propan-2-yltriazole-4-carboxylate is COC(=O)c1nnn(Cc2nc(C)c(C)o2)c1C(C)C.
What is the InChIKey of methyl 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-propan-2-yltriazole-4-carboxylate?
The InChIKey is BGSXTKKKFUIUNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O3/c1-7(2)12-11(13(18)19-5)15-16-17(12)6-10-14-8(3)9(4)20-10/h7H,6H2,1-5H3.
What are the key properties of methyl 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-propan-2-yltriazole-4-carboxylate?
methyl 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-propan-2-yltriazole-4-carboxylate has a molecular weight of 278.31 g/mol, XLogP of 1.84, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-propan-2-yltriazole-4-carboxylate is sourced from PubChem (CID 102644135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).