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

C14H13BrF3N3 — CID 167404357

IUPAC3-[[1-(3-bromophenyl)-3,3-difluorocyclobutyl]-fluoromethyl]-4-methyl-1,2,4-triazole
SMILESCn1cnnc1C(F)C1(c2cccc(Br)c2)CC(F)(F)C1
InChIInChI=1S/C14H13BrF3N3/c1-21-8-19-20-12(21)11(16)13(6-14(17,18)7-13)9-3-2-4-10(15)5-9/h2-5,8,11H,6-7H2,1H3
InChIKeyBKWHUPLIYVTRLY-UHFFFAOYSA-N
MW360.18 g/mol
LogP3.96
Rot. Bonds3

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

3-[[1-(3-bromophenyl)-3,3-difluorocyclobutyl]-fluoromethyl]-4-methyl-1,2,4-triazole (PubChem CID 167404357) has the molecular formula C14H13BrF3N3 and a molecular weight of 360.18 g/mol. Its IUPAC name is 3-[[1-(3-bromophenyl)-3,3-difluorocyclobutyl]-fluoromethyl]-4-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[[1-(3-bromophenyl)-3,3-difluorocyclobutyl]-fluoromethyl]-4-methyl-1,2,4-triazole
PubChem CID167404357
Molecular FormulaC14H13BrF3N3
Molecular Weight360.18 g/mol
Exact Mass359.02
IUPAC Name3-[[1-(3-bromophenyl)-3,3-difluorocyclobutyl]-fluoromethyl]-4-methyl-1,2,4-triazole
SMILESCn1cnnc1C(F)C1(c2cccc(Br)c2)CC(F)(F)C1
InChIInChI=1S/C14H13BrF3N3/c1-21-8-19-20-12(21)11(16)13(6-14(17,18)7-13)9-3-2-4-10(15)5-9/h2-5,8,11H,6-7H2,1H3
InChIKeyBKWHUPLIYVTRLY-UHFFFAOYSA-N
XLogP3.96
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.18
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(S)-[3-(3-bromophenyl)oxetan-3-yl]-fluoromethyl]-4-methyl-1,2,4-triazole
CID 139350029
3-[1-(3-bromophenyl)-3-fluoro-3-methylcyclobutyl]-4-methyl-1,2,4-triazole
CID 167506209
2-[3-[3,3-difluoro-1-[(R)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-6-[[methyl(propan-2-yl)amino]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 164869224
2-[3-[3,3-difluoro-1-[fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-6-[(4-methylpiperazin-1-yl)methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one
CID 171510465
3-[1-(3-bromophenyl)cyclobutyl]-4-methyl-1,2,4-triazole
CID 168835245
3-[(3-bromophenyl)-cyclobutylmethyl]-4-methyl-1,2,4-triazole
CID 155435209
3-[(R)-(3-bromophenyl)-(2-oxaspiro[3.3]heptan-6-yl)methyl]-4-methyl-1,2,4-triazole
CID 168835271
2-[3-[3,3-difluoro-1-[fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-6-[[[2-methyl-1-(1-methylpyrrolidin-3-yl)propyl]amino]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one
CID 174319820
3-[(3-bromophenyl)-imidazol-1-ylmethyl]-4-methyl-1,2,4-triazole
CID 168835220
3-[2-(3-bromophenyl)-1,1-difluoropropyl]-4-methyl-1,2,4-triazole
CID 167404287
3-[(1S,2R)-1,2-difluoropropyl]-4-methyl-1,2,4-triazole
CID 175805725
2-cyclopropyl-N-[3-[3-[(S)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-methylpyrimidine-4-carboxamide
CID 139350437

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(3-bromophenyl)-3,3-difluorocyclobutyl]-fluoromethyl]-4-methyl-1,2,4-triazole?
The IUPAC name of 3-[[1-(3-bromophenyl)-3,3-difluorocyclobutyl]-fluoromethyl]-4-methyl-1,2,4-triazole (CID 167404357) is 3-[[1-(3-bromophenyl)-3,3-difluorocyclobutyl]-fluoromethyl]-4-methyl-1,2,4-triazole.
What is the SMILES notation for 3-[[1-(3-bromophenyl)-3,3-difluorocyclobutyl]-fluoromethyl]-4-methyl-1,2,4-triazole?
The canonical SMILES for 3-[[1-(3-bromophenyl)-3,3-difluorocyclobutyl]-fluoromethyl]-4-methyl-1,2,4-triazole is Cn1cnnc1C(F)C1(c2cccc(Br)c2)CC(F)(F)C1.
What is the InChIKey of 3-[[1-(3-bromophenyl)-3,3-difluorocyclobutyl]-fluoromethyl]-4-methyl-1,2,4-triazole?
The InChIKey is BKWHUPLIYVTRLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrF3N3/c1-21-8-19-20-12(21)11(16)13(6-14(17,18)7-13)9-3-2-4-10(15)5-9/h2-5,8,11H,6-7H2,1H3.
What are the key properties of 3-[[1-(3-bromophenyl)-3,3-difluorocyclobutyl]-fluoromethyl]-4-methyl-1,2,4-triazole?
3-[[1-(3-bromophenyl)-3,3-difluorocyclobutyl]-fluoromethyl]-4-methyl-1,2,4-triazole has a molecular weight of 360.18 g/mol, XLogP of 3.96, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(3-bromophenyl)-3,3-difluorocyclobutyl]-fluoromethyl]-4-methyl-1,2,4-triazole is sourced from PubChem (CID 167404357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).