1-(4-bromo-2,6-dichlorophenyl)-5-butyltriazole

C12H12BrCl2N3 — CID 11703017

IUPAC1-(4-bromo-2,6-dichlorophenyl)-5-butyltriazole
SMILESCCCCc1cnnn1-c1c(Cl)cc(Br)cc1Cl
InChIInChI=1S/C12H12BrCl2N3/c1-2-3-4-9-7-16-17-18(9)12-10(14)5-8(13)6-11(12)15/h5-7H,2-4H2,1H3
InChIKeyJOZVKTPIHGTDAV-UHFFFAOYSA-N
MW349.06 g/mol
LogP4.68
Rot. Bonds4

About 1-(4-bromo-2,6-dichlorophenyl)-5-butyltriazole

1-(4-bromo-2,6-dichlorophenyl)-5-butyltriazole (PubChem CID 11703017) has the molecular formula C12H12BrCl2N3 and a molecular weight of 349.06 g/mol. Its IUPAC name is 1-(4-bromo-2,6-dichlorophenyl)-5-butyltriazole.

Molecular Properties

Compound Name1-(4-bromo-2,6-dichlorophenyl)-5-butyltriazole
PubChem CID11703017
Molecular FormulaC12H12BrCl2N3
Molecular Weight349.06 g/mol
Exact Mass346.96
IUPAC Name1-(4-bromo-2,6-dichlorophenyl)-5-butyltriazole
SMILESCCCCc1cnnn1-c1c(Cl)cc(Br)cc1Cl
InChIInChI=1S/C12H12BrCl2N3/c1-2-3-4-9-7-16-17-18(9)12-10(14)5-8(13)6-11(12)15/h5-7H,2-4H2,1H3
InChIKeyJOZVKTPIHGTDAV-UHFFFAOYSA-N
XLogP4.68
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.06
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2,6-dichlorophenyl)-5-butyltriazole?
The IUPAC name of 1-(4-bromo-2,6-dichlorophenyl)-5-butyltriazole (CID 11703017) is 1-(4-bromo-2,6-dichlorophenyl)-5-butyltriazole.
What is the SMILES notation for 1-(4-bromo-2,6-dichlorophenyl)-5-butyltriazole?
The canonical SMILES for 1-(4-bromo-2,6-dichlorophenyl)-5-butyltriazole is CCCCc1cnnn1-c1c(Cl)cc(Br)cc1Cl.
What is the InChIKey of 1-(4-bromo-2,6-dichlorophenyl)-5-butyltriazole?
The InChIKey is JOZVKTPIHGTDAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrCl2N3/c1-2-3-4-9-7-16-17-18(9)12-10(14)5-8(13)6-11(12)15/h5-7H,2-4H2,1H3.
What are the key properties of 1-(4-bromo-2,6-dichlorophenyl)-5-butyltriazole?
1-(4-bromo-2,6-dichlorophenyl)-5-butyltriazole has a molecular weight of 349.06 g/mol, XLogP of 4.68, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2,6-dichlorophenyl)-5-butyltriazole is sourced from PubChem (CID 11703017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).