4-[4-(1,2,4-triazol-4-yl)phenyl]-1,2,4-triazole;dihydrate

C10H12N6O2 — CID 139084336

IUPAC4-[4-(1,2,4-triazol-4-yl)phenyl]-1,2,4-triazole;dihydrate
SMILESO.O.c1cc(-n2cnnc2)ccc1-n1cnnc1
InChIInChI=1S/C10H8N6.2H2O/c1-2-10(16-7-13-14-8-16)4-3-9(1)15-5-11-12-6-15;;/h1-8H;2*1H2
InChIKeyGQEYSWNQMXNHGF-UHFFFAOYSA-N
MW248.25 g/mol
LogP-0.80
Rot. Bonds2

About 4-[4-(1,2,4-triazol-4-yl)phenyl]-1,2,4-triazole;dihydrate

4-[4-(1,2,4-triazol-4-yl)phenyl]-1,2,4-triazole;dihydrate (PubChem CID 139084336) has the molecular formula C10H12N6O2 and a molecular weight of 248.25 g/mol. Its IUPAC name is 4-[4-(1,2,4-triazol-4-yl)phenyl]-1,2,4-triazole;dihydrate.

Molecular Properties

Compound Name4-[4-(1,2,4-triazol-4-yl)phenyl]-1,2,4-triazole;dihydrate
PubChem CID139084336
Molecular FormulaC10H12N6O2
Molecular Weight248.25 g/mol
Exact Mass248.10
IUPAC Name4-[4-(1,2,4-triazol-4-yl)phenyl]-1,2,4-triazole;dihydrate
SMILESO.O.c1cc(-n2cnnc2)ccc1-n1cnnc1
InChIInChI=1S/C10H8N6.2H2O/c1-2-10(16-7-13-14-8-16)4-3-9(1)15-5-11-12-6-15;;/h1-8H;2*1H2
InChIKeyGQEYSWNQMXNHGF-UHFFFAOYSA-N
XLogP-0.80
TPSA124.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.25
LogP ≤ 5-0.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(1,2,4-triazol-4-yl)phenyl]-1,2,4-triazole;dihydrate?
The IUPAC name of 4-[4-(1,2,4-triazol-4-yl)phenyl]-1,2,4-triazole;dihydrate (CID 139084336) is 4-[4-(1,2,4-triazol-4-yl)phenyl]-1,2,4-triazole;dihydrate.
What is the SMILES notation for 4-[4-(1,2,4-triazol-4-yl)phenyl]-1,2,4-triazole;dihydrate?
The canonical SMILES for 4-[4-(1,2,4-triazol-4-yl)phenyl]-1,2,4-triazole;dihydrate is O.O.c1cc(-n2cnnc2)ccc1-n1cnnc1.
What is the InChIKey of 4-[4-(1,2,4-triazol-4-yl)phenyl]-1,2,4-triazole;dihydrate?
The InChIKey is GQEYSWNQMXNHGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N6.2H2O/c1-2-10(16-7-13-14-8-16)4-3-9(1)15-5-11-12-6-15;;/h1-8H;2*1H2.
What are the key properties of 4-[4-(1,2,4-triazol-4-yl)phenyl]-1,2,4-triazole;dihydrate?
4-[4-(1,2,4-triazol-4-yl)phenyl]-1,2,4-triazole;dihydrate has a molecular weight of 248.25 g/mol, XLogP of -0.80, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1,2,4-triazol-4-yl)phenyl]-1,2,4-triazole;dihydrate is sourced from PubChem (CID 139084336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).