methyl 3-[5-tert-butyl-2-(dimethylcarbamoyl)-1,2,4-triazol-3-yl]-2-methylpropanoate

C14H24N4O3 — CID 19370874

IUPACmethyl 3-[5-tert-butyl-2-(dimethylcarbamoyl)-1,2,4-triazol-3-yl]-2-methylpropanoate
SMILESCOC(=O)C(C)Cc1nc(C(C)(C)C)nn1C(=O)N(C)C
InChIInChI=1S/C14H24N4O3/c1-9(11(19)21-7)8-10-15-12(14(2,3)4)16-18(10)13(20)17(5)6/h9H,8H2,1-7H3
InChIKeyHRNSKSSUODXUKM-UHFFFAOYSA-N
MW296.37 g/mol
LogP1.46
Rot. Bonds3

About methyl 3-[5-tert-butyl-2-(dimethylcarbamoyl)-1,2,4-triazol-3-yl]-2-methylpropanoate

methyl 3-[5-tert-butyl-2-(dimethylcarbamoyl)-1,2,4-triazol-3-yl]-2-methylpropanoate (PubChem CID 19370874) has the molecular formula C14H24N4O3 and a molecular weight of 296.37 g/mol. Its IUPAC name is methyl 3-[5-tert-butyl-2-(dimethylcarbamoyl)-1,2,4-triazol-3-yl]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 3-[5-tert-butyl-2-(dimethylcarbamoyl)-1,2,4-triazol-3-yl]-2-methylpropanoate
PubChem CID19370874
Molecular FormulaC14H24N4O3
Molecular Weight296.37 g/mol
Exact Mass296.18
IUPAC Namemethyl 3-[5-tert-butyl-2-(dimethylcarbamoyl)-1,2,4-triazol-3-yl]-2-methylpropanoate
SMILESCOC(=O)C(C)Cc1nc(C(C)(C)C)nn1C(=O)N(C)C
InChIInChI=1S/C14H24N4O3/c1-9(11(19)21-7)8-10-15-12(14(2,3)4)16-18(10)13(20)17(5)6/h9H,8H2,1-7H3
InChIKeyHRNSKSSUODXUKM-UHFFFAOYSA-N
XLogP1.46
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[5-tert-butyl-2-(dimethylcarbamoyl)-1,2,4-triazol-3-yl]-2-methylpropanoate?
The IUPAC name of methyl 3-[5-tert-butyl-2-(dimethylcarbamoyl)-1,2,4-triazol-3-yl]-2-methylpropanoate (CID 19370874) is methyl 3-[5-tert-butyl-2-(dimethylcarbamoyl)-1,2,4-triazol-3-yl]-2-methylpropanoate.
What is the SMILES notation for methyl 3-[5-tert-butyl-2-(dimethylcarbamoyl)-1,2,4-triazol-3-yl]-2-methylpropanoate?
The canonical SMILES for methyl 3-[5-tert-butyl-2-(dimethylcarbamoyl)-1,2,4-triazol-3-yl]-2-methylpropanoate is COC(=O)C(C)Cc1nc(C(C)(C)C)nn1C(=O)N(C)C.
What is the InChIKey of methyl 3-[5-tert-butyl-2-(dimethylcarbamoyl)-1,2,4-triazol-3-yl]-2-methylpropanoate?
The InChIKey is HRNSKSSUODXUKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N4O3/c1-9(11(19)21-7)8-10-15-12(14(2,3)4)16-18(10)13(20)17(5)6/h9H,8H2,1-7H3.
What are the key properties of methyl 3-[5-tert-butyl-2-(dimethylcarbamoyl)-1,2,4-triazol-3-yl]-2-methylpropanoate?
methyl 3-[5-tert-butyl-2-(dimethylcarbamoyl)-1,2,4-triazol-3-yl]-2-methylpropanoate has a molecular weight of 296.37 g/mol, XLogP of 1.46, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[5-tert-butyl-2-(dimethylcarbamoyl)-1,2,4-triazol-3-yl]-2-methylpropanoate is sourced from PubChem (CID 19370874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).