1-[(E)-4-(4-bromophenyl)but-3-enyl]-3-nitro-1,2,4-triazole

C12H11BrN4O2 — CID 75407525

IUPAC1-[(E)-4-(4-bromophenyl)but-3-enyl]-3-nitro-1,2,4-triazole
SMILESO=[N+]([O-])c1ncn(CC/C=C/c2ccc(Br)cc2)n1
InChIInChI=1S/C12H11BrN4O2/c13-11-6-4-10(5-7-11)3-1-2-8-16-9-14-12(15-16)17(18)19/h1,3-7,9H,2,8H2/b3-1+
InChIKeyGYOPPOYMQSUNGP-HNQUOIGGSA-N
MW323.15 g/mol
LogP3.05
Rot. Bonds5

About 1-[(E)-4-(4-bromophenyl)but-3-enyl]-3-nitro-1,2,4-triazole

1-[(E)-4-(4-bromophenyl)but-3-enyl]-3-nitro-1,2,4-triazole (PubChem CID 75407525) has the molecular formula C12H11BrN4O2 and a molecular weight of 323.15 g/mol. Its IUPAC name is 1-[(E)-4-(4-bromophenyl)but-3-enyl]-3-nitro-1,2,4-triazole.

Molecular Properties

Compound Name1-[(E)-4-(4-bromophenyl)but-3-enyl]-3-nitro-1,2,4-triazole
PubChem CID75407525
Molecular FormulaC12H11BrN4O2
Molecular Weight323.15 g/mol
Exact Mass322.01
IUPAC Name1-[(E)-4-(4-bromophenyl)but-3-enyl]-3-nitro-1,2,4-triazole
SMILESO=[N+]([O-])c1ncn(CC/C=C/c2ccc(Br)cc2)n1
InChIInChI=1S/C12H11BrN4O2/c13-11-6-4-10(5-7-11)3-1-2-8-16-9-14-12(15-16)17(18)19/h1,3-7,9H,2,8H2/b3-1+
InChIKeyGYOPPOYMQSUNGP-HNQUOIGGSA-N
XLogP3.05
TPSA73.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.15
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-4-(4-bromophenyl)but-3-enyl]-3-nitro-1,2,4-triazole?
The IUPAC name of 1-[(E)-4-(4-bromophenyl)but-3-enyl]-3-nitro-1,2,4-triazole (CID 75407525) is 1-[(E)-4-(4-bromophenyl)but-3-enyl]-3-nitro-1,2,4-triazole.
What is the SMILES notation for 1-[(E)-4-(4-bromophenyl)but-3-enyl]-3-nitro-1,2,4-triazole?
The canonical SMILES for 1-[(E)-4-(4-bromophenyl)but-3-enyl]-3-nitro-1,2,4-triazole is O=[N+]([O-])c1ncn(CC/C=C/c2ccc(Br)cc2)n1.
What is the InChIKey of 1-[(E)-4-(4-bromophenyl)but-3-enyl]-3-nitro-1,2,4-triazole?
The InChIKey is GYOPPOYMQSUNGP-HNQUOIGGSA-N. The full InChI is InChI=1S/C12H11BrN4O2/c13-11-6-4-10(5-7-11)3-1-2-8-16-9-14-12(15-16)17(18)19/h1,3-7,9H,2,8H2/b3-1+.
What are the key properties of 1-[(E)-4-(4-bromophenyl)but-3-enyl]-3-nitro-1,2,4-triazole?
1-[(E)-4-(4-bromophenyl)but-3-enyl]-3-nitro-1,2,4-triazole has a molecular weight of 323.15 g/mol, XLogP of 3.05, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-4-(4-bromophenyl)but-3-enyl]-3-nitro-1,2,4-triazole is sourced from PubChem (CID 75407525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).