4-butyl-1-(2,6-dichlorophenyl)triazole

C12H13Cl2N3 — CID 11623162

IUPAC4-butyl-1-(2,6-dichlorophenyl)triazole
SMILESCCCCc1cn(-c2c(Cl)cccc2Cl)nn1
InChIInChI=1S/C12H13Cl2N3/c1-2-3-5-9-8-17(16-15-9)12-10(13)6-4-7-11(12)14/h4,6-8H,2-3,5H2,1H3
InChIKeyBYUYPLVCRBNOSV-UHFFFAOYSA-N
MW270.16 g/mol
LogP3.92
Rot. Bonds4

About 4-butyl-1-(2,6-dichlorophenyl)triazole

4-butyl-1-(2,6-dichlorophenyl)triazole (PubChem CID 11623162) has the molecular formula C12H13Cl2N3 and a molecular weight of 270.16 g/mol. Its IUPAC name is 4-butyl-1-(2,6-dichlorophenyl)triazole.

Molecular Properties

Compound Name4-butyl-1-(2,6-dichlorophenyl)triazole
PubChem CID11623162
Molecular FormulaC12H13Cl2N3
Molecular Weight270.16 g/mol
Exact Mass269.05
IUPAC Name4-butyl-1-(2,6-dichlorophenyl)triazole
SMILESCCCCc1cn(-c2c(Cl)cccc2Cl)nn1
InChIInChI=1S/C12H13Cl2N3/c1-2-3-5-9-8-17(16-15-9)12-10(13)6-4-7-11(12)14/h4,6-8H,2-3,5H2,1H3
InChIKeyBYUYPLVCRBNOSV-UHFFFAOYSA-N
XLogP3.92
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.16
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-butyl-1-(2,6-dichlorophenyl)triazole?
The IUPAC name of 4-butyl-1-(2,6-dichlorophenyl)triazole (CID 11623162) is 4-butyl-1-(2,6-dichlorophenyl)triazole.
What is the SMILES notation for 4-butyl-1-(2,6-dichlorophenyl)triazole?
The canonical SMILES for 4-butyl-1-(2,6-dichlorophenyl)triazole is CCCCc1cn(-c2c(Cl)cccc2Cl)nn1.
What is the InChIKey of 4-butyl-1-(2,6-dichlorophenyl)triazole?
The InChIKey is BYUYPLVCRBNOSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl2N3/c1-2-3-5-9-8-17(16-15-9)12-10(13)6-4-7-11(12)14/h4,6-8H,2-3,5H2,1H3.
What are the key properties of 4-butyl-1-(2,6-dichlorophenyl)triazole?
4-butyl-1-(2,6-dichlorophenyl)triazole has a molecular weight of 270.16 g/mol, XLogP of 3.92, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-1-(2,6-dichlorophenyl)triazole is sourced from PubChem (CID 11623162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).