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

C6H11Cl2N3O2 — CID 91667864

IUPAC2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetic acid;dihydrochloride
SMILESCc1nc(C)n(CC(=O)O)n1.Cl.Cl
InChIInChI=1S/C6H9N3O2.2ClH/c1-4-7-5(2)9(8-4)3-6(10)11;;/h3H2,1-2H3,(H,10,11);2*1H
InChIKeyXMCAEIWSNQYSDT-UHFFFAOYSA-N
MW228.08 g/mol
LogP0.82
Rot. Bonds2

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

2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetic acid;dihydrochloride (PubChem CID 91667864) has the molecular formula C6H11Cl2N3O2 and a molecular weight of 228.08 g/mol. Its IUPAC name is 2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetic acid;dihydrochloride.

Molecular Properties

Compound Name2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetic acid;dihydrochloride
PubChem CID91667864
Molecular FormulaC6H11Cl2N3O2
Molecular Weight228.08 g/mol
Exact Mass227.02
IUPAC Name2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetic acid;dihydrochloride
SMILESCc1nc(C)n(CC(=O)O)n1.Cl.Cl
InChIInChI=1S/C6H9N3O2.2ClH/c1-4-7-5(2)9(8-4)3-6(10)11;;/h3H2,1-2H3,(H,10,11);2*1H
InChIKeyXMCAEIWSNQYSDT-UHFFFAOYSA-N
XLogP0.82
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.08
LogP ≤ 50.82
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;dihydrochloride?
The IUPAC name of 2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetic acid;dihydrochloride (CID 91667864) is 2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetic acid;dihydrochloride.
What is the SMILES notation for 2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetic acid;dihydrochloride?
The canonical SMILES for 2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetic acid;dihydrochloride is Cc1nc(C)n(CC(=O)O)n1.Cl.Cl.
What is the InChIKey of 2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetic acid;dihydrochloride?
The InChIKey is XMCAEIWSNQYSDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N3O2.2ClH/c1-4-7-5(2)9(8-4)3-6(10)11;;/h3H2,1-2H3,(H,10,11);2*1H.
What are the key properties of 2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetic acid;dihydrochloride?
2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetic acid;dihydrochloride has a molecular weight of 228.08 g/mol, XLogP of 0.82, 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;dihydrochloride is sourced from PubChem (CID 91667864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).