methyl 4-methyl-2-[3-(1,2,4-triazol-1-yl)propanoylamino]pentanoate

C12H20N4O3 — CID 43422757

IUPACmethyl 4-methyl-2-[3-(1,2,4-triazol-1-yl)propanoylamino]pentanoate
SMILESCOC(=O)C(CC(C)C)NC(=O)CCn1cncn1
InChIInChI=1S/C12H20N4O3/c1-9(2)6-10(12(18)19-3)15-11(17)4-5-16-8-13-7-14-16/h7-10H,4-6H2,1-3H3,(H,15,17)
InChIKeyOHKOJGNYHKMMGU-UHFFFAOYSA-N
MW268.32 g/mol
LogP0.37
Rot. Bonds7

About methyl 4-methyl-2-[3-(1,2,4-triazol-1-yl)propanoylamino]pentanoate

methyl 4-methyl-2-[3-(1,2,4-triazol-1-yl)propanoylamino]pentanoate (PubChem CID 43422757) has the molecular formula C12H20N4O3 and a molecular weight of 268.32 g/mol. Its IUPAC name is methyl 4-methyl-2-[3-(1,2,4-triazol-1-yl)propanoylamino]pentanoate.

Molecular Properties

Compound Namemethyl 4-methyl-2-[3-(1,2,4-triazol-1-yl)propanoylamino]pentanoate
PubChem CID43422757
Molecular FormulaC12H20N4O3
Molecular Weight268.32 g/mol
Exact Mass268.15
IUPAC Namemethyl 4-methyl-2-[3-(1,2,4-triazol-1-yl)propanoylamino]pentanoate
SMILESCOC(=O)C(CC(C)C)NC(=O)CCn1cncn1
InChIInChI=1S/C12H20N4O3/c1-9(2)6-10(12(18)19-3)15-11(17)4-5-16-8-13-7-14-16/h7-10H,4-6H2,1-3H3,(H,15,17)
InChIKeyOHKOJGNYHKMMGU-UHFFFAOYSA-N
XLogP0.37
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 50.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-2-[3-(1,2,4-triazol-1-yl)propanoylamino]pentanoate?
The IUPAC name of methyl 4-methyl-2-[3-(1,2,4-triazol-1-yl)propanoylamino]pentanoate (CID 43422757) is methyl 4-methyl-2-[3-(1,2,4-triazol-1-yl)propanoylamino]pentanoate.
What is the SMILES notation for methyl 4-methyl-2-[3-(1,2,4-triazol-1-yl)propanoylamino]pentanoate?
The canonical SMILES for methyl 4-methyl-2-[3-(1,2,4-triazol-1-yl)propanoylamino]pentanoate is COC(=O)C(CC(C)C)NC(=O)CCn1cncn1.
What is the InChIKey of methyl 4-methyl-2-[3-(1,2,4-triazol-1-yl)propanoylamino]pentanoate?
The InChIKey is OHKOJGNYHKMMGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O3/c1-9(2)6-10(12(18)19-3)15-11(17)4-5-16-8-13-7-14-16/h7-10H,4-6H2,1-3H3,(H,15,17).
What are the key properties of methyl 4-methyl-2-[3-(1,2,4-triazol-1-yl)propanoylamino]pentanoate?
methyl 4-methyl-2-[3-(1,2,4-triazol-1-yl)propanoylamino]pentanoate has a molecular weight of 268.32 g/mol, XLogP of 0.37, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-2-[3-(1,2,4-triazol-1-yl)propanoylamino]pentanoate is sourced from PubChem (CID 43422757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).