4-[1-(4-bromophenyl)ethyl]-3-chloro-5-propyl-1,2,4-triazole

C13H15BrClN3 — CID 63389344

IUPAC4-[1-(4-bromophenyl)ethyl]-3-chloro-5-propyl-1,2,4-triazole
SMILESCCCc1nnc(Cl)n1C(C)c1ccc(Br)cc1
InChIInChI=1S/C13H15BrClN3/c1-3-4-12-16-17-13(15)18(12)9(2)10-5-7-11(14)8-6-10/h5-9H,3-4H2,1-2H3
InChIKeyAFGQXULVNPKPMD-UHFFFAOYSA-N
MW328.64 g/mol
LogP4.26
Rot. Bonds4

About 4-[1-(4-bromophenyl)ethyl]-3-chloro-5-propyl-1,2,4-triazole

4-[1-(4-bromophenyl)ethyl]-3-chloro-5-propyl-1,2,4-triazole (PubChem CID 63389344) has the molecular formula C13H15BrClN3 and a molecular weight of 328.64 g/mol. Its IUPAC name is 4-[1-(4-bromophenyl)ethyl]-3-chloro-5-propyl-1,2,4-triazole.

Molecular Properties

Compound Name4-[1-(4-bromophenyl)ethyl]-3-chloro-5-propyl-1,2,4-triazole
PubChem CID63389344
Molecular FormulaC13H15BrClN3
Molecular Weight328.64 g/mol
Exact Mass327.01
IUPAC Name4-[1-(4-bromophenyl)ethyl]-3-chloro-5-propyl-1,2,4-triazole
SMILESCCCc1nnc(Cl)n1C(C)c1ccc(Br)cc1
InChIInChI=1S/C13H15BrClN3/c1-3-4-12-16-17-13(15)18(12)9(2)10-5-7-11(14)8-6-10/h5-9H,3-4H2,1-2H3
InChIKeyAFGQXULVNPKPMD-UHFFFAOYSA-N
XLogP4.26
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.64
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-bromophenyl)ethyl]-3-chloro-5-propyl-1,2,4-triazole?
The IUPAC name of 4-[1-(4-bromophenyl)ethyl]-3-chloro-5-propyl-1,2,4-triazole (CID 63389344) is 4-[1-(4-bromophenyl)ethyl]-3-chloro-5-propyl-1,2,4-triazole.
What is the SMILES notation for 4-[1-(4-bromophenyl)ethyl]-3-chloro-5-propyl-1,2,4-triazole?
The canonical SMILES for 4-[1-(4-bromophenyl)ethyl]-3-chloro-5-propyl-1,2,4-triazole is CCCc1nnc(Cl)n1C(C)c1ccc(Br)cc1.
What is the InChIKey of 4-[1-(4-bromophenyl)ethyl]-3-chloro-5-propyl-1,2,4-triazole?
The InChIKey is AFGQXULVNPKPMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrClN3/c1-3-4-12-16-17-13(15)18(12)9(2)10-5-7-11(14)8-6-10/h5-9H,3-4H2,1-2H3.
What are the key properties of 4-[1-(4-bromophenyl)ethyl]-3-chloro-5-propyl-1,2,4-triazole?
4-[1-(4-bromophenyl)ethyl]-3-chloro-5-propyl-1,2,4-triazole has a molecular weight of 328.64 g/mol, XLogP of 4.26, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-bromophenyl)ethyl]-3-chloro-5-propyl-1,2,4-triazole is sourced from PubChem (CID 63389344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).