2-[3-[(2-methylpentan-3-ylamino)methyl]-1H-1,2,4-triazol-5-yl]acetic acid

C11H20N4O2 — CID 166389076

IUPAC2-[3-[(2-methylpentan-3-ylamino)methyl]-1H-1,2,4-triazol-5-yl]acetic acid
SMILESCCC(NCc1n[nH]c(CC(=O)O)n1)C(C)C
InChIInChI=1S/C11H20N4O2/c1-4-8(7(2)3)12-6-10-13-9(14-15-10)5-11(16)17/h7-8,12H,4-6H2,1-3H3,(H,16,17)(H,13,14,15)
InChIKeyJXNGVHHUXGIQCG-UHFFFAOYSA-N
MW240.31 g/mol
LogP0.96
Rot. Bonds7

About 2-[3-[(2-methylpentan-3-ylamino)methyl]-1H-1,2,4-triazol-5-yl]acetic acid

2-[3-[(2-methylpentan-3-ylamino)methyl]-1H-1,2,4-triazol-5-yl]acetic acid (PubChem CID 166389076) has the molecular formula C11H20N4O2 and a molecular weight of 240.31 g/mol. Its IUPAC name is 2-[3-[(2-methylpentan-3-ylamino)methyl]-1H-1,2,4-triazol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[(2-methylpentan-3-ylamino)methyl]-1H-1,2,4-triazol-5-yl]acetic acid
PubChem CID166389076
Molecular FormulaC11H20N4O2
Molecular Weight240.31 g/mol
Exact Mass240.16
IUPAC Name2-[3-[(2-methylpentan-3-ylamino)methyl]-1H-1,2,4-triazol-5-yl]acetic acid
SMILESCCC(NCc1n[nH]c(CC(=O)O)n1)C(C)C
InChIInChI=1S/C11H20N4O2/c1-4-8(7(2)3)12-6-10-13-9(14-15-10)5-11(16)17/h7-8,12H,4-6H2,1-3H3,(H,16,17)(H,13,14,15)
InChIKeyJXNGVHHUXGIQCG-UHFFFAOYSA-N
XLogP0.96
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.31
LogP ≤ 50.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2-methylpentan-3-ylamino)methyl]-1H-1,2,4-triazol-5-yl]acetic acid?
The IUPAC name of 2-[3-[(2-methylpentan-3-ylamino)methyl]-1H-1,2,4-triazol-5-yl]acetic acid (CID 166389076) is 2-[3-[(2-methylpentan-3-ylamino)methyl]-1H-1,2,4-triazol-5-yl]acetic acid.
What is the SMILES notation for 2-[3-[(2-methylpentan-3-ylamino)methyl]-1H-1,2,4-triazol-5-yl]acetic acid?
The canonical SMILES for 2-[3-[(2-methylpentan-3-ylamino)methyl]-1H-1,2,4-triazol-5-yl]acetic acid is CCC(NCc1n[nH]c(CC(=O)O)n1)C(C)C.
What is the InChIKey of 2-[3-[(2-methylpentan-3-ylamino)methyl]-1H-1,2,4-triazol-5-yl]acetic acid?
The InChIKey is JXNGVHHUXGIQCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N4O2/c1-4-8(7(2)3)12-6-10-13-9(14-15-10)5-11(16)17/h7-8,12H,4-6H2,1-3H3,(H,16,17)(H,13,14,15).
What are the key properties of 2-[3-[(2-methylpentan-3-ylamino)methyl]-1H-1,2,4-triazol-5-yl]acetic acid?
2-[3-[(2-methylpentan-3-ylamino)methyl]-1H-1,2,4-triazol-5-yl]acetic acid has a molecular weight of 240.31 g/mol, XLogP of 0.96, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2-methylpentan-3-ylamino)methyl]-1H-1,2,4-triazol-5-yl]acetic acid is sourced from PubChem (CID 166389076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).