2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetic acid

C6H9N3O2 — CID 6484265

IUPAC2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetic acid
SMILESCc1nc(C)n(CC(=O)O)n1
InChIInChI=1S/C6H9N3O2/c1-4-7-5(2)9(8-4)3-6(10)11/h3H2,1-2H3,(H,10,11)
InChIKeyHUUAJCXSNXEPAE-UHFFFAOYSA-N
MW155.16 g/mol
LogP-0.02
Rot. Bonds2

About 2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetic acid

2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetic acid (PubChem CID 6484265) has the molecular formula C6H9N3O2 and a molecular weight of 155.16 g/mol. Its IUPAC name is 2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetic acid.

Molecular Properties

Compound Name2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetic acid
PubChem CID6484265
Molecular FormulaC6H9N3O2
Molecular Weight155.16 g/mol
Exact Mass155.07
IUPAC Name2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetic acid
SMILESCc1nc(C)n(CC(=O)O)n1
InChIInChI=1S/C6H9N3O2/c1-4-7-5(2)9(8-4)3-6(10)11/h3H2,1-2H3,(H,10,11)
InChIKeyHUUAJCXSNXEPAE-UHFFFAOYSA-N
XLogP-0.02
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.16
LogP ≤ 5-0.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetic acid?
The IUPAC name of 2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetic acid (CID 6484265) is 2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetic acid.
What is the SMILES notation for 2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetic acid?
The canonical SMILES for 2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetic acid is Cc1nc(C)n(CC(=O)O)n1.
What is the InChIKey of 2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetic acid?
The InChIKey is HUUAJCXSNXEPAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N3O2/c1-4-7-5(2)9(8-4)3-6(10)11/h3H2,1-2H3,(H,10,11).
What are the key properties of 2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetic acid?
2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetic acid has a molecular weight of 155.16 g/mol, XLogP of -0.02, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetic acid is sourced from PubChem (CID 6484265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).