1-phenyl-4-[(1R)-1-phenylethyl]-1,2,4-triazol-4-ium

C16H16N3+ — CID 10991701

IUPAC1-phenyl-4-[(1R)-1-phenylethyl]-1,2,4-triazol-4-ium
SMILESC[C@H](c1ccccc1)[n+]1cnn(-c2ccccc2)c1
InChIInChI=1S/C16H16N3/c1-14(15-8-4-2-5-9-15)18-12-17-19(13-18)16-10-6-3-7-11-16/h2-14H,1H3/q+1/t14-/m1/s1
InChIKeyHKJLGQZYSKFHIM-CQSZACIVSA-N
MW250.33 g/mol
LogP2.77
Rot. Bonds3

About 1-phenyl-4-[(1R)-1-phenylethyl]-1,2,4-triazol-4-ium

1-phenyl-4-[(1R)-1-phenylethyl]-1,2,4-triazol-4-ium (PubChem CID 10991701) has the molecular formula C16H16N3+ and a molecular weight of 250.33 g/mol. Its IUPAC name is 1-phenyl-4-[(1R)-1-phenylethyl]-1,2,4-triazol-4-ium.

Molecular Properties

Compound Name1-phenyl-4-[(1R)-1-phenylethyl]-1,2,4-triazol-4-ium
PubChem CID10991701
Molecular FormulaC16H16N3+
Molecular Weight250.33 g/mol
Exact Mass250.13
IUPAC Name1-phenyl-4-[(1R)-1-phenylethyl]-1,2,4-triazol-4-ium
SMILESC[C@H](c1ccccc1)[n+]1cnn(-c2ccccc2)c1
InChIInChI=1S/C16H16N3/c1-14(15-8-4-2-5-9-15)18-12-17-19(13-18)16-10-6-3-7-11-16/h2-14H,1H3/q+1/t14-/m1/s1
InChIKeyHKJLGQZYSKFHIM-CQSZACIVSA-N
XLogP2.77
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.33
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-phenyl-4-[(1R)-1-phenylethyl]-1,2,4-triazol-4-ium?
The IUPAC name of 1-phenyl-4-[(1R)-1-phenylethyl]-1,2,4-triazol-4-ium (CID 10991701) is 1-phenyl-4-[(1R)-1-phenylethyl]-1,2,4-triazol-4-ium.
What is the SMILES notation for 1-phenyl-4-[(1R)-1-phenylethyl]-1,2,4-triazol-4-ium?
The canonical SMILES for 1-phenyl-4-[(1R)-1-phenylethyl]-1,2,4-triazol-4-ium is C[C@H](c1ccccc1)[n+]1cnn(-c2ccccc2)c1.
What is the InChIKey of 1-phenyl-4-[(1R)-1-phenylethyl]-1,2,4-triazol-4-ium?
The InChIKey is HKJLGQZYSKFHIM-CQSZACIVSA-N. The full InChI is InChI=1S/C16H16N3/c1-14(15-8-4-2-5-9-15)18-12-17-19(13-18)16-10-6-3-7-11-16/h2-14H,1H3/q+1/t14-/m1/s1.
What are the key properties of 1-phenyl-4-[(1R)-1-phenylethyl]-1,2,4-triazol-4-ium?
1-phenyl-4-[(1R)-1-phenylethyl]-1,2,4-triazol-4-ium has a molecular weight of 250.33 g/mol, XLogP of 2.77, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-4-[(1R)-1-phenylethyl]-1,2,4-triazol-4-ium is sourced from PubChem (CID 10991701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).