4-(4-bromo-3-methylphenyl)-3-chloro-5-cyclopropyl-1,2,4-triazole

C12H11BrClN3 — CID 55184937

IUPAC4-(4-bromo-3-methylphenyl)-3-chloro-5-cyclopropyl-1,2,4-triazole
SMILESCc1cc(-n2c(Cl)nnc2C2CC2)ccc1Br
InChIInChI=1S/C12H11BrClN3/c1-7-6-9(4-5-10(7)13)17-11(8-2-3-8)15-16-12(17)14/h4-6,8H,2-3H2,1H3
InChIKeyROSDFQWTRAXTQC-UHFFFAOYSA-N
MW312.60 g/mol
LogP3.87
Rot. Bonds2

About 4-(4-bromo-3-methylphenyl)-3-chloro-5-cyclopropyl-1,2,4-triazole

4-(4-bromo-3-methylphenyl)-3-chloro-5-cyclopropyl-1,2,4-triazole (PubChem CID 55184937) has the molecular formula C12H11BrClN3 and a molecular weight of 312.60 g/mol. Its IUPAC name is 4-(4-bromo-3-methylphenyl)-3-chloro-5-cyclopropyl-1,2,4-triazole.

Molecular Properties

Compound Name4-(4-bromo-3-methylphenyl)-3-chloro-5-cyclopropyl-1,2,4-triazole
PubChem CID55184937
Molecular FormulaC12H11BrClN3
Molecular Weight312.60 g/mol
Exact Mass310.98
IUPAC Name4-(4-bromo-3-methylphenyl)-3-chloro-5-cyclopropyl-1,2,4-triazole
SMILESCc1cc(-n2c(Cl)nnc2C2CC2)ccc1Br
InChIInChI=1S/C12H11BrClN3/c1-7-6-9(4-5-10(7)13)17-11(8-2-3-8)15-16-12(17)14/h4-6,8H,2-3H2,1H3
InChIKeyROSDFQWTRAXTQC-UHFFFAOYSA-N
XLogP3.87
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.60
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-3-methylphenyl)-3-chloro-5-cyclopropyl-1,2,4-triazole?
The IUPAC name of 4-(4-bromo-3-methylphenyl)-3-chloro-5-cyclopropyl-1,2,4-triazole (CID 55184937) is 4-(4-bromo-3-methylphenyl)-3-chloro-5-cyclopropyl-1,2,4-triazole.
What is the SMILES notation for 4-(4-bromo-3-methylphenyl)-3-chloro-5-cyclopropyl-1,2,4-triazole?
The canonical SMILES for 4-(4-bromo-3-methylphenyl)-3-chloro-5-cyclopropyl-1,2,4-triazole is Cc1cc(-n2c(Cl)nnc2C2CC2)ccc1Br.
What is the InChIKey of 4-(4-bromo-3-methylphenyl)-3-chloro-5-cyclopropyl-1,2,4-triazole?
The InChIKey is ROSDFQWTRAXTQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrClN3/c1-7-6-9(4-5-10(7)13)17-11(8-2-3-8)15-16-12(17)14/h4-6,8H,2-3H2,1H3.
What are the key properties of 4-(4-bromo-3-methylphenyl)-3-chloro-5-cyclopropyl-1,2,4-triazole?
4-(4-bromo-3-methylphenyl)-3-chloro-5-cyclopropyl-1,2,4-triazole has a molecular weight of 312.60 g/mol, XLogP of 3.87, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-3-methylphenyl)-3-chloro-5-cyclopropyl-1,2,4-triazole is sourced from PubChem (CID 55184937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).