methyl 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]-2-methylpropanoate

C11H20N4O2 — CID 61235969

IUPACmethyl 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]-2-methylpropanoate
SMILESCOC(=O)C(C)CN(C)Cc1nnc(C)n1C
InChIInChI=1S/C11H20N4O2/c1-8(11(16)17-5)6-14(3)7-10-13-12-9(2)15(10)4/h8H,6-7H2,1-5H3
InChIKeyGWXOLNXPQLEWFK-UHFFFAOYSA-N
MW240.31 g/mol
LogP0.36
Rot. Bonds5

About methyl 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]-2-methylpropanoate

methyl 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]-2-methylpropanoate (PubChem CID 61235969) has the molecular formula C11H20N4O2 and a molecular weight of 240.31 g/mol. Its IUPAC name is methyl 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]-2-methylpropanoate
PubChem CID61235969
Molecular FormulaC11H20N4O2
Molecular Weight240.31 g/mol
Exact Mass240.16
IUPAC Namemethyl 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]-2-methylpropanoate
SMILESCOC(=O)C(C)CN(C)Cc1nnc(C)n1C
InChIInChI=1S/C11H20N4O2/c1-8(11(16)17-5)6-14(3)7-10-13-12-9(2)15(10)4/h8H,6-7H2,1-5H3
InChIKeyGWXOLNXPQLEWFK-UHFFFAOYSA-N
XLogP0.36
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.31
LogP ≤ 50.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]-2-methylpropanoate?
The IUPAC name of methyl 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]-2-methylpropanoate (CID 61235969) is methyl 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]-2-methylpropanoate.
What is the SMILES notation for methyl 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]-2-methylpropanoate?
The canonical SMILES for methyl 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]-2-methylpropanoate is COC(=O)C(C)CN(C)Cc1nnc(C)n1C.
What is the InChIKey of methyl 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]-2-methylpropanoate?
The InChIKey is GWXOLNXPQLEWFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N4O2/c1-8(11(16)17-5)6-14(3)7-10-13-12-9(2)15(10)4/h8H,6-7H2,1-5H3.
What are the key properties of methyl 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]-2-methylpropanoate?
methyl 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]-2-methylpropanoate has a molecular weight of 240.31 g/mol, XLogP of 0.36, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]-2-methylpropanoate is sourced from PubChem (CID 61235969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).