3-(3-bromo-2-chlorophenyl)-4-(2-methylpropyl)-1,2,4-triazole

C12H13BrClN3 — CID 113403238

IUPAC3-(3-bromo-2-chlorophenyl)-4-(2-methylpropyl)-1,2,4-triazole
SMILESCC(C)Cn1cnnc1-c1cccc(Br)c1Cl
InChIInChI=1S/C12H13BrClN3/c1-8(2)6-17-7-15-16-12(17)9-4-3-5-10(13)11(9)14/h3-5,7-8H,6H2,1-2H3
InChIKeyPWYOSFXRHQDXRA-UHFFFAOYSA-N
MW314.61 g/mol
LogP4.02
Rot. Bonds3

About 3-(3-bromo-2-chlorophenyl)-4-(2-methylpropyl)-1,2,4-triazole

3-(3-bromo-2-chlorophenyl)-4-(2-methylpropyl)-1,2,4-triazole (PubChem CID 113403238) has the molecular formula C12H13BrClN3 and a molecular weight of 314.61 g/mol. Its IUPAC name is 3-(3-bromo-2-chlorophenyl)-4-(2-methylpropyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-(3-bromo-2-chlorophenyl)-4-(2-methylpropyl)-1,2,4-triazole
PubChem CID113403238
Molecular FormulaC12H13BrClN3
Molecular Weight314.61 g/mol
Exact Mass313.00
IUPAC Name3-(3-bromo-2-chlorophenyl)-4-(2-methylpropyl)-1,2,4-triazole
SMILESCC(C)Cn1cnnc1-c1cccc(Br)c1Cl
InChIInChI=1S/C12H13BrClN3/c1-8(2)6-17-7-15-16-12(17)9-4-3-5-10(13)11(9)14/h3-5,7-8H,6H2,1-2H3
InChIKeyPWYOSFXRHQDXRA-UHFFFAOYSA-N
XLogP4.02
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.61
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2-fluoro-3-methylphenyl)-4-(2-methylpropyl)-1,2,4-triazole
CID 113301449
3-(2,3-difluorophenyl)-4-(2-methylpropyl)-1,2,4-triazole
CID 115395501
3-(2,5-dibromothiophen-3-yl)-4-(2-methylpropyl)-1,2,4-triazole
CID 107967389
3-(3-chlorophenyl)-4-(2-methylpropyl)-1,2,4-triazole
CID 115395591
3-(4-chlorophenyl)-4-(2-methylpropyl)-1,2,4-triazole
CID 115395624
3-(4-bromophenyl)-4-(2-methylpropyl)-1,2,4-triazole
CID 115395668
2-methoxy-3-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]pyridine
CID 115395550
4-(2-methylpropyl)-3-(2-nitrophenyl)-1,2,4-triazole
CID 115395672
3,6-dimethyl-4-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]pyridazine
CID 104673238
3-(4-chloro-3-methylphenyl)-4-(2-methylpropyl)-1,2,4-triazole
CID 113397407
3-[4-bromo-3-(trifluoromethyl)phenyl]-4-(2-methylpropyl)-1,2,4-triazole
CID 115395749
4-(2-methylpropyl)-3-(1-methylpyrazol-3-yl)-1,2,4-triazole
CID 103123745

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-2-chlorophenyl)-4-(2-methylpropyl)-1,2,4-triazole?
The IUPAC name of 3-(3-bromo-2-chlorophenyl)-4-(2-methylpropyl)-1,2,4-triazole (CID 113403238) is 3-(3-bromo-2-chlorophenyl)-4-(2-methylpropyl)-1,2,4-triazole.
What is the SMILES notation for 3-(3-bromo-2-chlorophenyl)-4-(2-methylpropyl)-1,2,4-triazole?
The canonical SMILES for 3-(3-bromo-2-chlorophenyl)-4-(2-methylpropyl)-1,2,4-triazole is CC(C)Cn1cnnc1-c1cccc(Br)c1Cl.
What is the InChIKey of 3-(3-bromo-2-chlorophenyl)-4-(2-methylpropyl)-1,2,4-triazole?
The InChIKey is PWYOSFXRHQDXRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrClN3/c1-8(2)6-17-7-15-16-12(17)9-4-3-5-10(13)11(9)14/h3-5,7-8H,6H2,1-2H3.
What are the key properties of 3-(3-bromo-2-chlorophenyl)-4-(2-methylpropyl)-1,2,4-triazole?
3-(3-bromo-2-chlorophenyl)-4-(2-methylpropyl)-1,2,4-triazole has a molecular weight of 314.61 g/mol, XLogP of 4.02, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-2-chlorophenyl)-4-(2-methylpropyl)-1,2,4-triazole is sourced from PubChem (CID 113403238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).