1-(4-bromophenyl)-4-butyltriazole

C12H14BrN3 — CID 11536455

IUPAC1-(4-bromophenyl)-4-butyltriazole
SMILESCCCCc1cn(-c2ccc(Br)cc2)nn1
InChIInChI=1S/C12H14BrN3/c1-2-3-4-11-9-16(15-14-11)12-7-5-10(13)6-8-12/h5-9H,2-4H2,1H3
InChIKeyQPQJBKGFJXNKHM-UHFFFAOYSA-N
MW280.17 g/mol
LogP3.37
Rot. Bonds4

About 1-(4-bromophenyl)-4-butyltriazole

1-(4-bromophenyl)-4-butyltriazole (PubChem CID 11536455) has the molecular formula C12H14BrN3 and a molecular weight of 280.17 g/mol. Its IUPAC name is 1-(4-bromophenyl)-4-butyltriazole.

Molecular Properties

Compound Name1-(4-bromophenyl)-4-butyltriazole
PubChem CID11536455
Molecular FormulaC12H14BrN3
Molecular Weight280.17 g/mol
Exact Mass279.04
IUPAC Name1-(4-bromophenyl)-4-butyltriazole
SMILESCCCCc1cn(-c2ccc(Br)cc2)nn1
InChIInChI=1S/C12H14BrN3/c1-2-3-4-11-9-16(15-14-11)12-7-5-10(13)6-8-12/h5-9H,2-4H2,1H3
InChIKeyQPQJBKGFJXNKHM-UHFFFAOYSA-N
XLogP3.37
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.17
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-4-butyltriazole?
The IUPAC name of 1-(4-bromophenyl)-4-butyltriazole (CID 11536455) is 1-(4-bromophenyl)-4-butyltriazole.
What is the SMILES notation for 1-(4-bromophenyl)-4-butyltriazole?
The canonical SMILES for 1-(4-bromophenyl)-4-butyltriazole is CCCCc1cn(-c2ccc(Br)cc2)nn1.
What is the InChIKey of 1-(4-bromophenyl)-4-butyltriazole?
The InChIKey is QPQJBKGFJXNKHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3/c1-2-3-4-11-9-16(15-14-11)12-7-5-10(13)6-8-12/h5-9H,2-4H2,1H3.
What are the key properties of 1-(4-bromophenyl)-4-butyltriazole?
1-(4-bromophenyl)-4-butyltriazole has a molecular weight of 280.17 g/mol, XLogP of 3.37, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-4-butyltriazole is sourced from PubChem (CID 11536455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).