4-phenoxy-5-phenyl-2H-triazole;hydrate

C14H13N3O2 — CID 141155082

IUPAC4-phenoxy-5-phenyl-2H-triazole;hydrate
SMILESO.c1ccc(Oc2n[nH]nc2-c2ccccc2)cc1
InChIInChI=1S/C14H11N3O.H2O/c1-3-7-11(8-4-1)13-14(16-17-15-13)18-12-9-5-2-6-10-12;/h1-10H,(H,15,16,17);1H2
InChIKeyCMRSGWNNXZGWFC-UHFFFAOYSA-N
MW255.28 g/mol
LogP2.44
Rot. Bonds3

About 4-phenoxy-5-phenyl-2H-triazole;hydrate

4-phenoxy-5-phenyl-2H-triazole;hydrate (PubChem CID 141155082) has the molecular formula C14H13N3O2 and a molecular weight of 255.28 g/mol. Its IUPAC name is 4-phenoxy-5-phenyl-2H-triazole;hydrate.

Molecular Properties

Compound Name4-phenoxy-5-phenyl-2H-triazole;hydrate
PubChem CID141155082
Molecular FormulaC14H13N3O2
Molecular Weight255.28 g/mol
Exact Mass255.10
IUPAC Name4-phenoxy-5-phenyl-2H-triazole;hydrate
SMILESO.c1ccc(Oc2n[nH]nc2-c2ccccc2)cc1
InChIInChI=1S/C14H11N3O.H2O/c1-3-7-11(8-4-1)13-14(16-17-15-13)18-12-9-5-2-6-10-12;/h1-10H,(H,15,16,17);1H2
InChIKeyCMRSGWNNXZGWFC-UHFFFAOYSA-N
XLogP2.44
TPSA82.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.28
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-phenoxy-5-phenyl-2H-triazole;hydrate?
The IUPAC name of 4-phenoxy-5-phenyl-2H-triazole;hydrate (CID 141155082) is 4-phenoxy-5-phenyl-2H-triazole;hydrate.
What is the SMILES notation for 4-phenoxy-5-phenyl-2H-triazole;hydrate?
The canonical SMILES for 4-phenoxy-5-phenyl-2H-triazole;hydrate is O.c1ccc(Oc2n[nH]nc2-c2ccccc2)cc1.
What is the InChIKey of 4-phenoxy-5-phenyl-2H-triazole;hydrate?
The InChIKey is CMRSGWNNXZGWFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O.H2O/c1-3-7-11(8-4-1)13-14(16-17-15-13)18-12-9-5-2-6-10-12;/h1-10H,(H,15,16,17);1H2.
What are the key properties of 4-phenoxy-5-phenyl-2H-triazole;hydrate?
4-phenoxy-5-phenyl-2H-triazole;hydrate has a molecular weight of 255.28 g/mol, XLogP of 2.44, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenoxy-5-phenyl-2H-triazole;hydrate is sourced from PubChem (CID 141155082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).