methyl 3-(4,5-dimethyl-1,2,4-triazol-3-yl)-2-methylbutanoate

C10H17N3O2 — CID 121340087

IUPACmethyl 3-(4,5-dimethyl-1,2,4-triazol-3-yl)-2-methylbutanoate
SMILESCOC(=O)C(C)C(C)c1nnc(C)n1C
InChIInChI=1S/C10H17N3O2/c1-6(7(2)10(14)15-5)9-12-11-8(3)13(9)4/h6-7H,1-5H3
InChIKeyKLTTYBHGAPUQAD-UHFFFAOYSA-N
MW211.26 g/mol
LogP1.04
Rot. Bonds3

About methyl 3-(4,5-dimethyl-1,2,4-triazol-3-yl)-2-methylbutanoate

methyl 3-(4,5-dimethyl-1,2,4-triazol-3-yl)-2-methylbutanoate (PubChem CID 121340087) has the molecular formula C10H17N3O2 and a molecular weight of 211.26 g/mol. Its IUPAC name is methyl 3-(4,5-dimethyl-1,2,4-triazol-3-yl)-2-methylbutanoate.

Molecular Properties

Compound Namemethyl 3-(4,5-dimethyl-1,2,4-triazol-3-yl)-2-methylbutanoate
PubChem CID121340087
Molecular FormulaC10H17N3O2
Molecular Weight211.26 g/mol
Exact Mass211.13
IUPAC Namemethyl 3-(4,5-dimethyl-1,2,4-triazol-3-yl)-2-methylbutanoate
SMILESCOC(=O)C(C)C(C)c1nnc(C)n1C
InChIInChI=1S/C10H17N3O2/c1-6(7(2)10(14)15-5)9-12-11-8(3)13(9)4/h6-7H,1-5H3
InChIKeyKLTTYBHGAPUQAD-UHFFFAOYSA-N
XLogP1.04
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(4,5-dimethyl-1,2,4-triazol-3-yl)-2-methylbutanoate?
The IUPAC name of methyl 3-(4,5-dimethyl-1,2,4-triazol-3-yl)-2-methylbutanoate (CID 121340087) is methyl 3-(4,5-dimethyl-1,2,4-triazol-3-yl)-2-methylbutanoate.
What is the SMILES notation for methyl 3-(4,5-dimethyl-1,2,4-triazol-3-yl)-2-methylbutanoate?
The canonical SMILES for methyl 3-(4,5-dimethyl-1,2,4-triazol-3-yl)-2-methylbutanoate is COC(=O)C(C)C(C)c1nnc(C)n1C.
What is the InChIKey of methyl 3-(4,5-dimethyl-1,2,4-triazol-3-yl)-2-methylbutanoate?
The InChIKey is KLTTYBHGAPUQAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O2/c1-6(7(2)10(14)15-5)9-12-11-8(3)13(9)4/h6-7H,1-5H3.
What are the key properties of methyl 3-(4,5-dimethyl-1,2,4-triazol-3-yl)-2-methylbutanoate?
methyl 3-(4,5-dimethyl-1,2,4-triazol-3-yl)-2-methylbutanoate has a molecular weight of 211.26 g/mol, XLogP of 1.04, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4,5-dimethyl-1,2,4-triazol-3-yl)-2-methylbutanoate is sourced from PubChem (CID 121340087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).