1,3,5,5-tetraphenyl-4H-1,2,4-triazol-4-ium

C26H22N3+ — CID 91589727

IUPAC1,3,5,5-tetraphenyl-4H-1,2,4-triazol-4-ium
SMILESc1ccc(C2=NN(c3ccccc3)C(c3ccccc3)(c3ccccc3)[NH2+]2)cc1
InChIInChI=1S/C26H21N3/c1-5-13-21(14-6-1)25-27-26(22-15-7-2-8-16-22,23-17-9-3-10-18-23)29(28-25)24-19-11-4-12-20-24/h1-20H,(H,27,28)/p+1
InChIKeyUGBOUAVYZHPBKG-UHFFFAOYSA-O
MW376.48 g/mol
LogP4.33
Rot. Bonds4

About 1,3,5,5-tetraphenyl-4H-1,2,4-triazol-4-ium

1,3,5,5-tetraphenyl-4H-1,2,4-triazol-4-ium (PubChem CID 91589727) has the molecular formula C26H22N3+ and a molecular weight of 376.48 g/mol. Its IUPAC name is 1,3,5,5-tetraphenyl-4H-1,2,4-triazol-4-ium.

Molecular Properties

Compound Name1,3,5,5-tetraphenyl-4H-1,2,4-triazol-4-ium
PubChem CID91589727
Molecular FormulaC26H22N3+
Molecular Weight376.48 g/mol
Exact Mass376.18
IUPAC Name1,3,5,5-tetraphenyl-4H-1,2,4-triazol-4-ium
SMILESc1ccc(C2=NN(c3ccccc3)C(c3ccccc3)(c3ccccc3)[NH2+]2)cc1
InChIInChI=1S/C26H21N3/c1-5-13-21(14-6-1)25-27-26(22-15-7-2-8-16-22,23-17-9-3-10-18-23)29(28-25)24-19-11-4-12-20-24/h1-20H,(H,27,28)/p+1
InChIKeyUGBOUAVYZHPBKG-UHFFFAOYSA-O
XLogP4.33
TPSA32.21 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.48
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,3,5,5-tetraphenyl-4H-1,2,4-triazol-4-ium?
The IUPAC name of 1,3,5,5-tetraphenyl-4H-1,2,4-triazol-4-ium (CID 91589727) is 1,3,5,5-tetraphenyl-4H-1,2,4-triazol-4-ium.
What is the SMILES notation for 1,3,5,5-tetraphenyl-4H-1,2,4-triazol-4-ium?
The canonical SMILES for 1,3,5,5-tetraphenyl-4H-1,2,4-triazol-4-ium is c1ccc(C2=NN(c3ccccc3)C(c3ccccc3)(c3ccccc3)[NH2+]2)cc1.
What is the InChIKey of 1,3,5,5-tetraphenyl-4H-1,2,4-triazol-4-ium?
The InChIKey is UGBOUAVYZHPBKG-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H21N3/c1-5-13-21(14-6-1)25-27-26(22-15-7-2-8-16-22,23-17-9-3-10-18-23)29(28-25)24-19-11-4-12-20-24/h1-20H,(H,27,28)/p+1.
What are the key properties of 1,3,5,5-tetraphenyl-4H-1,2,4-triazol-4-ium?
1,3,5,5-tetraphenyl-4H-1,2,4-triazol-4-ium has a molecular weight of 376.48 g/mol, XLogP of 4.33, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5,5-tetraphenyl-4H-1,2,4-triazol-4-ium is sourced from PubChem (CID 91589727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).