2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]hexanoic acid

C11H20N4O2 — CID 103258017

IUPAC2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]hexanoic acid
SMILESCCCCC(NCCc1ncn(C)n1)C(=O)O
InChIInChI=1S/C11H20N4O2/c1-3-4-5-9(11(16)17)12-7-6-10-13-8-15(2)14-10/h8-9,12H,3-7H2,1-2H3,(H,16,17)
InChIKeyCQZJIIJZGXLUKF-UHFFFAOYSA-N
MW240.31 g/mol
LogP0.59
Rot. Bonds8

About 2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]hexanoic acid

2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]hexanoic acid (PubChem CID 103258017) has the molecular formula C11H20N4O2 and a molecular weight of 240.31 g/mol. Its IUPAC name is 2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]hexanoic acid.

Molecular Properties

Compound Name2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]hexanoic acid
PubChem CID103258017
Molecular FormulaC11H20N4O2
Molecular Weight240.31 g/mol
Exact Mass240.16
IUPAC Name2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]hexanoic acid
SMILESCCCCC(NCCc1ncn(C)n1)C(=O)O
InChIInChI=1S/C11H20N4O2/c1-3-4-5-9(11(16)17)12-7-6-10-13-8-15(2)14-10/h8-9,12H,3-7H2,1-2H3,(H,16,17)
InChIKeyCQZJIIJZGXLUKF-UHFFFAOYSA-N
XLogP0.59
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.31
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-amino-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]pentanamide
CID 103797782
(2S)-5-amino-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]-5-oxopentanoic acid
CID 80683623
2-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]pentanoic acid
CID 83040599
(2R)-2-amino-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]propanamide
CID 80682364
2-(2-pyrazol-1-ylethylamino)hexanoic acid
CID 103247140
2-(dodecylamino)hexanoic acid
CID 139637216
N-[(1-methyl-1,2,4-triazol-3-yl)methyl]hexan-2-amine
CID 115897313
3-chloro-2-methyl-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]propanamide
CID 80682330
2-methyl-3-(methylamino)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]propanamide
CID 80682981
2-[2-(1-carboxynonylamino)ethylamino]decanoic acid
CID 86120299
2-(pentylamino)octanoic acid
CID 129188286
2-(propylamino)tetradecanoic acid
CID 54527307

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]hexanoic acid?
The IUPAC name of 2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]hexanoic acid (CID 103258017) is 2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]hexanoic acid.
What is the SMILES notation for 2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]hexanoic acid?
The canonical SMILES for 2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]hexanoic acid is CCCCC(NCCc1ncn(C)n1)C(=O)O.
What is the InChIKey of 2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]hexanoic acid?
The InChIKey is CQZJIIJZGXLUKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N4O2/c1-3-4-5-9(11(16)17)12-7-6-10-13-8-15(2)14-10/h8-9,12H,3-7H2,1-2H3,(H,16,17).
What are the key properties of 2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]hexanoic acid?
2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]hexanoic acid has a molecular weight of 240.31 g/mol, XLogP of 0.59, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]hexanoic acid is sourced from PubChem (CID 103258017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).