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

C10H18N4O2 — CID 103258027

IUPAC3-methyl-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]butanoic acid
SMILESCC(C)C(NCCc1ncn(C)n1)C(=O)O
InChIInChI=1S/C10H18N4O2/c1-7(2)9(10(15)16)11-5-4-8-12-6-14(3)13-8/h6-7,9,11H,4-5H2,1-3H3,(H,15,16)
InChIKeyPQCLCPYKBKJARL-UHFFFAOYSA-N
MW226.28 g/mol
LogP0.06
Rot. Bonds6

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

3-methyl-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]butanoic acid (PubChem CID 103258027) has the molecular formula C10H18N4O2 and a molecular weight of 226.28 g/mol. Its IUPAC name is 3-methyl-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]butanoic acid
PubChem CID103258027
Molecular FormulaC10H18N4O2
Molecular Weight226.28 g/mol
Exact Mass226.14
IUPAC Name3-methyl-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]butanoic acid
SMILESCC(C)C(NCCc1ncn(C)n1)C(=O)O
InChIInChI=1S/C10H18N4O2/c1-7(2)9(10(15)16)11-5-4-8-12-6-14(3)13-8/h6-7,9,11H,4-5H2,1-3H3,(H,15,16)
InChIKeyPQCLCPYKBKJARL-UHFFFAOYSA-N
XLogP0.06
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 50.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]butanoic acid?
The IUPAC name of 3-methyl-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]butanoic acid (CID 103258027) is 3-methyl-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]butanoic acid.
What is the SMILES notation for 3-methyl-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]butanoic acid?
The canonical SMILES for 3-methyl-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]butanoic acid is CC(C)C(NCCc1ncn(C)n1)C(=O)O.
What is the InChIKey of 3-methyl-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]butanoic acid?
The InChIKey is PQCLCPYKBKJARL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N4O2/c1-7(2)9(10(15)16)11-5-4-8-12-6-14(3)13-8/h6-7,9,11H,4-5H2,1-3H3,(H,15,16).
What are the key properties of 3-methyl-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]butanoic acid?
3-methyl-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]butanoic acid has a molecular weight of 226.28 g/mol, XLogP of 0.06, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]butanoic acid is sourced from PubChem (CID 103258027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).