1-(3,5-dimethyl-1,2,4-triazol-4-yl)ethane-1,1-diol

C6H11N3O2 — CID 145060621

IUPAC1-(3,5-dimethyl-1,2,4-triazol-4-yl)ethane-1,1-diol
SMILESCc1nnc(C)n1C(C)(O)O
InChIInChI=1S/C6H11N3O2/c1-4-7-8-5(2)9(4)6(3,10)11/h10-11H,1-3H3
InChIKeyPWIDFDNCPXEWFN-UHFFFAOYSA-N
MW157.17 g/mol
LogP-0.49
Rot. Bonds1

About 1-(3,5-dimethyl-1,2,4-triazol-4-yl)ethane-1,1-diol

1-(3,5-dimethyl-1,2,4-triazol-4-yl)ethane-1,1-diol (PubChem CID 145060621) has the molecular formula C6H11N3O2 and a molecular weight of 157.17 g/mol. Its IUPAC name is 1-(3,5-dimethyl-1,2,4-triazol-4-yl)ethane-1,1-diol.

Molecular Properties

Compound Name1-(3,5-dimethyl-1,2,4-triazol-4-yl)ethane-1,1-diol
PubChem CID145060621
Molecular FormulaC6H11N3O2
Molecular Weight157.17 g/mol
Exact Mass157.09
IUPAC Name1-(3,5-dimethyl-1,2,4-triazol-4-yl)ethane-1,1-diol
SMILESCc1nnc(C)n1C(C)(O)O
InChIInChI=1S/C6H11N3O2/c1-4-7-8-5(2)9(4)6(3,10)11/h10-11H,1-3H3
InChIKeyPWIDFDNCPXEWFN-UHFFFAOYSA-N
XLogP-0.49
TPSA71.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.17
LogP ≤ 5-0.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethyl-1,2,4-triazol-4-yl)ethane-1,1-diol?
The IUPAC name of 1-(3,5-dimethyl-1,2,4-triazol-4-yl)ethane-1,1-diol (CID 145060621) is 1-(3,5-dimethyl-1,2,4-triazol-4-yl)ethane-1,1-diol.
What is the SMILES notation for 1-(3,5-dimethyl-1,2,4-triazol-4-yl)ethane-1,1-diol?
The canonical SMILES for 1-(3,5-dimethyl-1,2,4-triazol-4-yl)ethane-1,1-diol is Cc1nnc(C)n1C(C)(O)O.
What is the InChIKey of 1-(3,5-dimethyl-1,2,4-triazol-4-yl)ethane-1,1-diol?
The InChIKey is PWIDFDNCPXEWFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11N3O2/c1-4-7-8-5(2)9(4)6(3,10)11/h10-11H,1-3H3.
What are the key properties of 1-(3,5-dimethyl-1,2,4-triazol-4-yl)ethane-1,1-diol?
1-(3,5-dimethyl-1,2,4-triazol-4-yl)ethane-1,1-diol has a molecular weight of 157.17 g/mol, XLogP of -0.49, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethyl-1,2,4-triazol-4-yl)ethane-1,1-diol is sourced from PubChem (CID 145060621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).