methyl 2-(5-tert-butyl-1-methyl-1,2,4-triazol-3-yl)acetate

C10H17N3O2 — CID 167415997

IUPACmethyl 2-(5-tert-butyl-1-methyl-1,2,4-triazol-3-yl)acetate
SMILESCOC(=O)Cc1nc(C(C)(C)C)n(C)n1
InChIInChI=1S/C10H17N3O2/c1-10(2,3)9-11-7(12-13(9)4)6-8(14)15-5/h6H2,1-5H3
InChIKeyMKTPSNGQGUJVPR-UHFFFAOYSA-N
MW211.26 g/mol
LogP0.83
Rot. Bonds2

About methyl 2-(5-tert-butyl-1-methyl-1,2,4-triazol-3-yl)acetate

methyl 2-(5-tert-butyl-1-methyl-1,2,4-triazol-3-yl)acetate (PubChem CID 167415997) has the molecular formula C10H17N3O2 and a molecular weight of 211.26 g/mol. Its IUPAC name is methyl 2-(5-tert-butyl-1-methyl-1,2,4-triazol-3-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(5-tert-butyl-1-methyl-1,2,4-triazol-3-yl)acetate
PubChem CID167415997
Molecular FormulaC10H17N3O2
Molecular Weight211.26 g/mol
Exact Mass211.13
IUPAC Namemethyl 2-(5-tert-butyl-1-methyl-1,2,4-triazol-3-yl)acetate
SMILESCOC(=O)Cc1nc(C(C)(C)C)n(C)n1
InChIInChI=1S/C10H17N3O2/c1-10(2,3)9-11-7(12-13(9)4)6-8(14)15-5/h6H2,1-5H3
InChIKeyMKTPSNGQGUJVPR-UHFFFAOYSA-N
XLogP0.83
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 50.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(5-tert-butyl-1-methyl-1,2,4-triazol-3-yl)acetate?
The IUPAC name of methyl 2-(5-tert-butyl-1-methyl-1,2,4-triazol-3-yl)acetate (CID 167415997) is methyl 2-(5-tert-butyl-1-methyl-1,2,4-triazol-3-yl)acetate.
What is the SMILES notation for methyl 2-(5-tert-butyl-1-methyl-1,2,4-triazol-3-yl)acetate?
The canonical SMILES for methyl 2-(5-tert-butyl-1-methyl-1,2,4-triazol-3-yl)acetate is COC(=O)Cc1nc(C(C)(C)C)n(C)n1.
What is the InChIKey of methyl 2-(5-tert-butyl-1-methyl-1,2,4-triazol-3-yl)acetate?
The InChIKey is MKTPSNGQGUJVPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O2/c1-10(2,3)9-11-7(12-13(9)4)6-8(14)15-5/h6H2,1-5H3.
What are the key properties of methyl 2-(5-tert-butyl-1-methyl-1,2,4-triazol-3-yl)acetate?
methyl 2-(5-tert-butyl-1-methyl-1,2,4-triazol-3-yl)acetate has a molecular weight of 211.26 g/mol, XLogP of 0.83, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(5-tert-butyl-1-methyl-1,2,4-triazol-3-yl)acetate is sourced from PubChem (CID 167415997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).