1-(3-bromophenyl)-4-phenyl-1,2,4-triazol-4-ium bromide

C14H11Br2N3 — CID 175964672

IUPAC1-(3-bromophenyl)-4-phenyl-1,2,4-triazol-4-ium bromide
SMILESBrc1cccc(-n2c[n+](-c3ccccc3)cn2)c1.[Br-]
InChIInChI=1S/C14H11BrN3.BrH/c15-12-5-4-8-14(9-12)18-11-17(10-16-18)13-6-2-1-3-7-13;/h1-11H;1H/q+1;/p-1
InChIKeyCWRZXFUYNKEGQO-UHFFFAOYSA-M
MW381.07 g/mol
LogP-0.08
Rot. Bonds2

About 1-(3-bromophenyl)-4-phenyl-1,2,4-triazol-4-ium bromide

1-(3-bromophenyl)-4-phenyl-1,2,4-triazol-4-ium bromide (PubChem CID 175964672) has the molecular formula C14H11Br2N3 and a molecular weight of 381.07 g/mol. Its IUPAC name is 1-(3-bromophenyl)-4-phenyl-1,2,4-triazol-4-ium bromide.

Molecular Properties

Compound Name1-(3-bromophenyl)-4-phenyl-1,2,4-triazol-4-ium bromide
PubChem CID175964672
Molecular FormulaC14H11Br2N3
Molecular Weight381.07 g/mol
Exact Mass378.93
IUPAC Name1-(3-bromophenyl)-4-phenyl-1,2,4-triazol-4-ium bromide
SMILESBrc1cccc(-n2c[n+](-c3ccccc3)cn2)c1.[Br-]
InChIInChI=1S/C14H11BrN3.BrH/c15-12-5-4-8-14(9-12)18-11-17(10-16-18)13-6-2-1-3-7-13;/h1-11H;1H/q+1;/p-1
InChIKeyCWRZXFUYNKEGQO-UHFFFAOYSA-M
XLogP-0.08
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.07
LogP ≤ 5-0.08
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-(3-bromophenyl)-4-phenyl-1,2,4-triazol-4-ium bromide?
The IUPAC name of 1-(3-bromophenyl)-4-phenyl-1,2,4-triazol-4-ium bromide (CID 175964672) is 1-(3-bromophenyl)-4-phenyl-1,2,4-triazol-4-ium bromide.
What is the SMILES notation for 1-(3-bromophenyl)-4-phenyl-1,2,4-triazol-4-ium bromide?
The canonical SMILES for 1-(3-bromophenyl)-4-phenyl-1,2,4-triazol-4-ium bromide is Brc1cccc(-n2c[n+](-c3ccccc3)cn2)c1.[Br-].
What is the InChIKey of 1-(3-bromophenyl)-4-phenyl-1,2,4-triazol-4-ium bromide?
The InChIKey is CWRZXFUYNKEGQO-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H11BrN3.BrH/c15-12-5-4-8-14(9-12)18-11-17(10-16-18)13-6-2-1-3-7-13;/h1-11H;1H/q+1;/p-1.
What are the key properties of 1-(3-bromophenyl)-4-phenyl-1,2,4-triazol-4-ium bromide?
1-(3-bromophenyl)-4-phenyl-1,2,4-triazol-4-ium bromide has a molecular weight of 381.07 g/mol, XLogP of -0.08, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-4-phenyl-1,2,4-triazol-4-ium bromide is sourced from PubChem (CID 175964672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).