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

C11H20N4O2 — CID 103248619

IUPACmethyl 2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]hexanoate
SMILESCCCCC(NCc1nncn1C)C(=O)OC
InChIInChI=1S/C11H20N4O2/c1-4-5-6-9(11(16)17-3)12-7-10-14-13-8-15(10)2/h8-9,12H,4-7H2,1-3H3
InChIKeyXTLWXWDTDXQQSV-UHFFFAOYSA-N
MW240.31 g/mol
LogP0.64
Rot. Bonds7

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

methyl 2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]hexanoate (PubChem CID 103248619) has the molecular formula C11H20N4O2 and a molecular weight of 240.31 g/mol. Its IUPAC name is methyl 2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]hexanoate.

Molecular Properties

Compound Namemethyl 2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]hexanoate
PubChem CID103248619
Molecular FormulaC11H20N4O2
Molecular Weight240.31 g/mol
Exact Mass240.16
IUPAC Namemethyl 2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]hexanoate
SMILESCCCCC(NCc1nncn1C)C(=O)OC
InChIInChI=1S/C11H20N4O2/c1-4-5-6-9(11(16)17-3)12-7-10-14-13-8-15(10)2/h8-9,12H,4-7H2,1-3H3
InChIKeyXTLWXWDTDXQQSV-UHFFFAOYSA-N
XLogP0.64
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.31
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]butanoate
CID 64669570
methyl 2-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]propanoate
CID 63332871
methyl 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)butanoate
CID 63033968
(2S)-2-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]pentanoic acid
CID 94351540
2-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]pentanoic acid
CID 83040599
methyl 2-[(2-fluorophenyl)methylamino]hexanoate
CID 113268584
methyl 2-[(4-amino-4-oxobutyl)amino]hexanoate
CID 103868400
2-amino-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclopropane-1-carboxamide
CID 82237375
3-amino-2,2-dimethyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-sulfanylidenepropanamide
CID 62116986
2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]hexanoic acid
CID 103248684
methyl 2-[(3-ethylthiophen-2-yl)methylamino]hexanoate
CID 103868511
tert-butyl N-[5-methoxy-4-[(4-methyl-1,2,4-triazol-3-yl)methylamino]pentyl]carbamate
CID 103389364

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]hexanoate?
The IUPAC name of methyl 2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]hexanoate (CID 103248619) is methyl 2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]hexanoate.
What is the SMILES notation for methyl 2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]hexanoate?
The canonical SMILES for methyl 2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]hexanoate is CCCCC(NCc1nncn1C)C(=O)OC.
What is the InChIKey of methyl 2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]hexanoate?
The InChIKey is XTLWXWDTDXQQSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N4O2/c1-4-5-6-9(11(16)17-3)12-7-10-14-13-8-15(10)2/h8-9,12H,4-7H2,1-3H3.
What are the key properties of methyl 2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]hexanoate?
methyl 2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]hexanoate has a molecular weight of 240.31 g/mol, XLogP of 0.64, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]hexanoate is sourced from PubChem (CID 103248619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).