2-[4-(2-hydroxypropan-2-yl)triazol-1-yl]ethane-1,1-diol

C7H13N3O3 — CID 134693285

IUPAC2-[4-(2-hydroxypropan-2-yl)triazol-1-yl]ethane-1,1-diol
SMILESCC(C)(O)c1cn(CC(O)O)nn1
InChIInChI=1S/C7H13N3O3/c1-7(2,13)5-3-10(9-8-5)4-6(11)12/h3,6,11-13H,4H2,1-2H3
InChIKeyZSNXJEGCHFILEN-UHFFFAOYSA-N
MW187.20 g/mol
LogP-1.18
Rot. Bonds3

About 2-[4-(2-hydroxypropan-2-yl)triazol-1-yl]ethane-1,1-diol

2-[4-(2-hydroxypropan-2-yl)triazol-1-yl]ethane-1,1-diol (PubChem CID 134693285) has the molecular formula C7H13N3O3 and a molecular weight of 187.20 g/mol. Its IUPAC name is 2-[4-(2-hydroxypropan-2-yl)triazol-1-yl]ethane-1,1-diol.

Molecular Properties

Compound Name2-[4-(2-hydroxypropan-2-yl)triazol-1-yl]ethane-1,1-diol
PubChem CID134693285
Molecular FormulaC7H13N3O3
Molecular Weight187.20 g/mol
Exact Mass187.10
IUPAC Name2-[4-(2-hydroxypropan-2-yl)triazol-1-yl]ethane-1,1-diol
SMILESCC(C)(O)c1cn(CC(O)O)nn1
InChIInChI=1S/C7H13N3O3/c1-7(2,13)5-3-10(9-8-5)4-6(11)12/h3,6,11-13H,4H2,1-2H3
InChIKeyZSNXJEGCHFILEN-UHFFFAOYSA-N
XLogP-1.18
TPSA91.40 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.20
LogP ≤ 5-1.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 2-[4-(2-hydroxypropan-2-yl)triazol-1-yl]ethane-1,1-diol?
The IUPAC name of 2-[4-(2-hydroxypropan-2-yl)triazol-1-yl]ethane-1,1-diol (CID 134693285) is 2-[4-(2-hydroxypropan-2-yl)triazol-1-yl]ethane-1,1-diol.
What is the SMILES notation for 2-[4-(2-hydroxypropan-2-yl)triazol-1-yl]ethane-1,1-diol?
The canonical SMILES for 2-[4-(2-hydroxypropan-2-yl)triazol-1-yl]ethane-1,1-diol is CC(C)(O)c1cn(CC(O)O)nn1.
What is the InChIKey of 2-[4-(2-hydroxypropan-2-yl)triazol-1-yl]ethane-1,1-diol?
The InChIKey is ZSNXJEGCHFILEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N3O3/c1-7(2,13)5-3-10(9-8-5)4-6(11)12/h3,6,11-13H,4H2,1-2H3.
What are the key properties of 2-[4-(2-hydroxypropan-2-yl)triazol-1-yl]ethane-1,1-diol?
2-[4-(2-hydroxypropan-2-yl)triazol-1-yl]ethane-1,1-diol has a molecular weight of 187.20 g/mol, XLogP of -1.18, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-hydroxypropan-2-yl)triazol-1-yl]ethane-1,1-diol is sourced from PubChem (CID 134693285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).