methyl 3-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]-2-methylbutanoate

C11H20N4O2 — CID 106302747

IUPACmethyl 3-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]-2-methylbutanoate
SMILESCCn1cnnc1CNC(C)C(C)C(=O)OC
InChIInChI=1S/C11H20N4O2/c1-5-15-7-13-14-10(15)6-12-9(3)8(2)11(16)17-4/h7-9,12H,5-6H2,1-4H3
InChIKeyZHXXMMAJEMOLIY-UHFFFAOYSA-N
MW240.31 g/mol
LogP0.59
Rot. Bonds6

About methyl 3-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]-2-methylbutanoate

methyl 3-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]-2-methylbutanoate (PubChem CID 106302747) has the molecular formula C11H20N4O2 and a molecular weight of 240.31 g/mol. Its IUPAC name is methyl 3-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]-2-methylbutanoate.

Molecular Properties

Compound Namemethyl 3-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]-2-methylbutanoate
PubChem CID106302747
Molecular FormulaC11H20N4O2
Molecular Weight240.31 g/mol
Exact Mass240.16
IUPAC Namemethyl 3-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]-2-methylbutanoate
SMILESCCn1cnnc1CNC(C)C(C)C(=O)OC
InChIInChI=1S/C11H20N4O2/c1-5-15-7-13-14-10(15)6-12-9(3)8(2)11(16)17-4/h7-9,12H,5-6H2,1-4H3
InChIKeyZHXXMMAJEMOLIY-UHFFFAOYSA-N
XLogP0.59
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.31
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-methoxy-4-methylpentan-2-amine
CID 113260218
2-amino-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-methylpentanamide
CID 103813831
methyl 5-[1-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]ethyl]furan-2-carboxylate
CID 106303461
4-amino-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methylbutanamide
CID 106302459
3-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]-2-methyl-3-oxopropanoic acid
CID 106304193
3-amino-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2,2-dimethylpropanamide
CID 103813792
N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-(2-methoxyphenyl)ethanamine
CID 103777568
1-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]propan-2-ol
CID 106302438
N-carbamoyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]acetamide
CID 106302630
3-amino-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]cyclopentane-1-carboxamide
CID 103813782
N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]octan-2-amine
CID 103777665
3-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]pentanenitrile
CID 106302966

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]-2-methylbutanoate?
The IUPAC name of methyl 3-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]-2-methylbutanoate (CID 106302747) is methyl 3-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]-2-methylbutanoate.
What is the SMILES notation for methyl 3-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]-2-methylbutanoate?
The canonical SMILES for methyl 3-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]-2-methylbutanoate is CCn1cnnc1CNC(C)C(C)C(=O)OC.
What is the InChIKey of methyl 3-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]-2-methylbutanoate?
The InChIKey is ZHXXMMAJEMOLIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N4O2/c1-5-15-7-13-14-10(15)6-12-9(3)8(2)11(16)17-4/h7-9,12H,5-6H2,1-4H3.
What are the key properties of methyl 3-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]-2-methylbutanoate?
methyl 3-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]-2-methylbutanoate has a molecular weight of 240.31 g/mol, XLogP of 0.59, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]-2-methylbutanoate is sourced from PubChem (CID 106302747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).