4-[(4-bromophenyl)methyl]-1-ethyl-1,2,4-triazol-4-ium

C11H13BrN3+ — CID 91885862

IUPAC4-[(4-bromophenyl)methyl]-1-ethyl-1,2,4-triazol-4-ium
SMILESCCn1c[n+](Cc2ccc(Br)cc2)cn1
InChIInChI=1S/C11H13BrN3/c1-2-15-9-14(8-13-15)7-10-3-5-11(12)6-4-10/h3-6,8-9H,2,7H2,1H3/q+1
InChIKeyZWYPECFNKVSWJV-UHFFFAOYSA-N
MW267.15 g/mol
LogP2.00
Rot. Bonds3

About 4-[(4-bromophenyl)methyl]-1-ethyl-1,2,4-triazol-4-ium

4-[(4-bromophenyl)methyl]-1-ethyl-1,2,4-triazol-4-ium (PubChem CID 91885862) has the molecular formula C11H13BrN3+ and a molecular weight of 267.15 g/mol. Its IUPAC name is 4-[(4-bromophenyl)methyl]-1-ethyl-1,2,4-triazol-4-ium.

Molecular Properties

Compound Name4-[(4-bromophenyl)methyl]-1-ethyl-1,2,4-triazol-4-ium
PubChem CID91885862
Molecular FormulaC11H13BrN3+
Molecular Weight267.15 g/mol
Exact Mass266.03
IUPAC Name4-[(4-bromophenyl)methyl]-1-ethyl-1,2,4-triazol-4-ium
SMILESCCn1c[n+](Cc2ccc(Br)cc2)cn1
InChIInChI=1S/C11H13BrN3/c1-2-15-9-14(8-13-15)7-10-3-5-11(12)6-4-10/h3-6,8-9H,2,7H2,1H3/q+1
InChIKeyZWYPECFNKVSWJV-UHFFFAOYSA-N
XLogP2.00
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.15
LogP ≤ 52.00
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 4-[(4-bromophenyl)methyl]-1-ethyl-1,2,4-triazol-4-ium?
The IUPAC name of 4-[(4-bromophenyl)methyl]-1-ethyl-1,2,4-triazol-4-ium (CID 91885862) is 4-[(4-bromophenyl)methyl]-1-ethyl-1,2,4-triazol-4-ium.
What is the SMILES notation for 4-[(4-bromophenyl)methyl]-1-ethyl-1,2,4-triazol-4-ium?
The canonical SMILES for 4-[(4-bromophenyl)methyl]-1-ethyl-1,2,4-triazol-4-ium is CCn1c[n+](Cc2ccc(Br)cc2)cn1.
What is the InChIKey of 4-[(4-bromophenyl)methyl]-1-ethyl-1,2,4-triazol-4-ium?
The InChIKey is ZWYPECFNKVSWJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN3/c1-2-15-9-14(8-13-15)7-10-3-5-11(12)6-4-10/h3-6,8-9H,2,7H2,1H3/q+1.
What are the key properties of 4-[(4-bromophenyl)methyl]-1-ethyl-1,2,4-triazol-4-ium?
4-[(4-bromophenyl)methyl]-1-ethyl-1,2,4-triazol-4-ium has a molecular weight of 267.15 g/mol, XLogP of 2.00, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromophenyl)methyl]-1-ethyl-1,2,4-triazol-4-ium is sourced from PubChem (CID 91885862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).