2,3-dimethyl-1-(triazol-1-yl)butane-2,3-diol

C8H15N3O2 — CID 118271684

IUPAC2,3-dimethyl-1-(triazol-1-yl)butane-2,3-diol
SMILESCC(C)(O)C(C)(O)Cn1ccnn1
InChIInChI=1S/C8H15N3O2/c1-7(2,12)8(3,13)6-11-5-4-9-10-11/h4-5,12-13H,6H2,1-3H3
InChIKeyWWNNVULIFMMRLG-UHFFFAOYSA-N
MW185.23 g/mol
LogP-0.20
Rot. Bonds3

About 2,3-dimethyl-1-(triazol-1-yl)butane-2,3-diol

2,3-dimethyl-1-(triazol-1-yl)butane-2,3-diol (PubChem CID 118271684) has the molecular formula C8H15N3O2 and a molecular weight of 185.23 g/mol. Its IUPAC name is 2,3-dimethyl-1-(triazol-1-yl)butane-2,3-diol.

Molecular Properties

Compound Name2,3-dimethyl-1-(triazol-1-yl)butane-2,3-diol
PubChem CID118271684
Molecular FormulaC8H15N3O2
Molecular Weight185.23 g/mol
Exact Mass185.12
IUPAC Name2,3-dimethyl-1-(triazol-1-yl)butane-2,3-diol
SMILESCC(C)(O)C(C)(O)Cn1ccnn1
InChIInChI=1S/C8H15N3O2/c1-7(2,12)8(3,13)6-11-5-4-9-10-11/h4-5,12-13H,6H2,1-3H3
InChIKeyWWNNVULIFMMRLG-UHFFFAOYSA-N
XLogP-0.20
TPSA71.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.23
LogP ≤ 5-0.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-1-(triazol-1-yl)butane-2,3-diol?
The IUPAC name of 2,3-dimethyl-1-(triazol-1-yl)butane-2,3-diol (CID 118271684) is 2,3-dimethyl-1-(triazol-1-yl)butane-2,3-diol.
What is the SMILES notation for 2,3-dimethyl-1-(triazol-1-yl)butane-2,3-diol?
The canonical SMILES for 2,3-dimethyl-1-(triazol-1-yl)butane-2,3-diol is CC(C)(O)C(C)(O)Cn1ccnn1.
What is the InChIKey of 2,3-dimethyl-1-(triazol-1-yl)butane-2,3-diol?
The InChIKey is WWNNVULIFMMRLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N3O2/c1-7(2,12)8(3,13)6-11-5-4-9-10-11/h4-5,12-13H,6H2,1-3H3.
What are the key properties of 2,3-dimethyl-1-(triazol-1-yl)butane-2,3-diol?
2,3-dimethyl-1-(triazol-1-yl)butane-2,3-diol has a molecular weight of 185.23 g/mol, XLogP of -0.20, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-1-(triazol-1-yl)butane-2,3-diol is sourced from PubChem (CID 118271684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).