3-[2-(3-bromophenyl)-1,1-difluoropropyl]-4-methyl-1,2,4-triazole

C12H12BrF2N3 — CID 167404287

IUPAC3-[2-(3-bromophenyl)-1,1-difluoropropyl]-4-methyl-1,2,4-triazole
SMILESCC(c1cccc(Br)c1)C(F)(F)c1nncn1C
InChIInChI=1S/C12H12BrF2N3/c1-8(9-4-3-5-10(13)6-9)12(14,15)11-17-16-7-18(11)2/h3-8H,1-2H3
InChIKeyIEURUIUYOYOKSE-UHFFFAOYSA-N
MW316.15 g/mol
LogP3.47
Rot. Bonds3

About 3-[2-(3-bromophenyl)-1,1-difluoropropyl]-4-methyl-1,2,4-triazole

3-[2-(3-bromophenyl)-1,1-difluoropropyl]-4-methyl-1,2,4-triazole (PubChem CID 167404287) has the molecular formula C12H12BrF2N3 and a molecular weight of 316.15 g/mol. Its IUPAC name is 3-[2-(3-bromophenyl)-1,1-difluoropropyl]-4-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[2-(3-bromophenyl)-1,1-difluoropropyl]-4-methyl-1,2,4-triazole
PubChem CID167404287
Molecular FormulaC12H12BrF2N3
Molecular Weight316.15 g/mol
Exact Mass315.02
IUPAC Name3-[2-(3-bromophenyl)-1,1-difluoropropyl]-4-methyl-1,2,4-triazole
SMILESCC(c1cccc(Br)c1)C(F)(F)c1nncn1C
InChIInChI=1S/C12H12BrF2N3/c1-8(9-4-3-5-10(13)6-9)12(14,15)11-17-16-7-18(11)2/h3-8H,1-2H3
InChIKeyIEURUIUYOYOKSE-UHFFFAOYSA-N
XLogP3.47
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.15
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[1-(3-bromophenyl)-1-fluoroethyl]-4-methyl-1,2,4-triazole
CID 170271118
3-[(3-bromophenyl)-cyclobutylmethyl]-4-methyl-1,2,4-triazole
CID 155435209
3-[(3-bromophenyl)-imidazol-1-ylmethyl]-4-methyl-1,2,4-triazole
CID 168835220
3-[(R)-(3-bromophenyl)-(2-oxaspiro[3.3]heptan-6-yl)methyl]-4-methyl-1,2,4-triazole
CID 168835271
1-(3-bromophenyl)-2,2,2-trifluoro-N,N-dimethylethanamine
CID 116914390
3-[(3-bromophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 889614
1-bromo-3-(1-fluoroethyl)benzene;ethane
CID 143612621
3-[[1-(3-bromophenyl)-3,3-difluorocyclobutyl]-fluoromethyl]-4-methyl-1,2,4-triazole
CID 167404357
N-[1-(3-bromophenyl)ethyl]-2,2,2-trifluoroethanamine
CID 24697682
3-[4-bromo-2-(trifluoromethyl)phenyl]-4-methyl-1,2,4-triazole
CID 107333763
(3-bromophenyl)-(4-methyl-1,2,4-triazol-3-yl)methanone
CID 130758278
1-(3-bromophenyl)-2,2,2-trifluoroethanol
CID 23423062

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-bromophenyl)-1,1-difluoropropyl]-4-methyl-1,2,4-triazole?
The IUPAC name of 3-[2-(3-bromophenyl)-1,1-difluoropropyl]-4-methyl-1,2,4-triazole (CID 167404287) is 3-[2-(3-bromophenyl)-1,1-difluoropropyl]-4-methyl-1,2,4-triazole.
What is the SMILES notation for 3-[2-(3-bromophenyl)-1,1-difluoropropyl]-4-methyl-1,2,4-triazole?
The canonical SMILES for 3-[2-(3-bromophenyl)-1,1-difluoropropyl]-4-methyl-1,2,4-triazole is CC(c1cccc(Br)c1)C(F)(F)c1nncn1C.
What is the InChIKey of 3-[2-(3-bromophenyl)-1,1-difluoropropyl]-4-methyl-1,2,4-triazole?
The InChIKey is IEURUIUYOYOKSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrF2N3/c1-8(9-4-3-5-10(13)6-9)12(14,15)11-17-16-7-18(11)2/h3-8H,1-2H3.
What are the key properties of 3-[2-(3-bromophenyl)-1,1-difluoropropyl]-4-methyl-1,2,4-triazole?
3-[2-(3-bromophenyl)-1,1-difluoropropyl]-4-methyl-1,2,4-triazole has a molecular weight of 316.15 g/mol, XLogP of 3.47, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-bromophenyl)-1,1-difluoropropyl]-4-methyl-1,2,4-triazole is sourced from PubChem (CID 167404287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).