3-(3-bromo-2-fluorophenyl)-5-cyclopentyl-1H-1,2,4-triazole

C13H13BrFN3 — CID 107954589

IUPAC3-(3-bromo-2-fluorophenyl)-5-cyclopentyl-1H-1,2,4-triazole
SMILESFc1c(Br)cccc1-c1n[nH]c(C2CCCC2)n1
InChIInChI=1S/C13H13BrFN3/c14-10-7-3-6-9(11(10)15)13-16-12(17-18-13)8-4-1-2-5-8/h3,6-8H,1-2,4-5H2,(H,16,17,18)
InChIKeySBHWNSODCRCJBD-UHFFFAOYSA-N
MW310.17 g/mol
LogP4.03
Rot. Bonds2

About 3-(3-bromo-2-fluorophenyl)-5-cyclopentyl-1H-1,2,4-triazole

3-(3-bromo-2-fluorophenyl)-5-cyclopentyl-1H-1,2,4-triazole (PubChem CID 107954589) has the molecular formula C13H13BrFN3 and a molecular weight of 310.17 g/mol. Its IUPAC name is 3-(3-bromo-2-fluorophenyl)-5-cyclopentyl-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-(3-bromo-2-fluorophenyl)-5-cyclopentyl-1H-1,2,4-triazole
PubChem CID107954589
Molecular FormulaC13H13BrFN3
Molecular Weight310.17 g/mol
Exact Mass309.03
IUPAC Name3-(3-bromo-2-fluorophenyl)-5-cyclopentyl-1H-1,2,4-triazole
SMILESFc1c(Br)cccc1-c1n[nH]c(C2CCCC2)n1
InChIInChI=1S/C13H13BrFN3/c14-10-7-3-6-9(11(10)15)13-16-12(17-18-13)8-4-1-2-5-8/h3,6-8H,1-2,4-5H2,(H,16,17,18)
InChIKeySBHWNSODCRCJBD-UHFFFAOYSA-N
XLogP4.03
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.17
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(2-bromo-3-methylphenyl)-5-cyclohexyl-1H-1,2,4-triazole
CID 107982954
3-(3-chloro-2-fluorophenyl)-5-cyclopropyl-1H-1,2,4-triazole
CID 81266490
8-(5-cyclopentyl-1H-1,2,4-triazol-3-yl)quinoline
CID 62876053
5-cyclohexyl-3-(2-methoxyphenyl)-1H-1,2,4-triazole
CID 61337352
5-(5-cyclopentyl-1H-1,2,4-triazol-3-yl)quinoxaline
CID 104615347
5-(5-cyclopentyl-1H-1,2,4-triazol-3-yl)quinoline
CID 62876052
3-(3-bromo-4-fluorophenyl)-5-cyclohexyl-1H-1,2,4-triazole
CID 107954590
2-(5-cyclobutyl-1H-1,2,4-triazol-3-yl)-6-methylaniline
CID 86820110
5-(5-cyclopentyl-1H-1,2,4-triazol-3-yl)-1,2,3,4-tetrahydroisoquinoline
CID 104559526
5-(5-cyclohexyl-1H-1,2,4-triazol-3-yl)-1,2,3,4-tetrahydroquinoline
CID 61336403
3-(4-bromo-2-chlorophenyl)-5-cyclopentyl-1H-1,2,4-triazole
CID 61338312
5-cyclohexyl-3-(2,6-dichlorophenyl)-1H-1,2,4-triazole
CID 55221848

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-2-fluorophenyl)-5-cyclopentyl-1H-1,2,4-triazole?
The IUPAC name of 3-(3-bromo-2-fluorophenyl)-5-cyclopentyl-1H-1,2,4-triazole (CID 107954589) is 3-(3-bromo-2-fluorophenyl)-5-cyclopentyl-1H-1,2,4-triazole.
What is the SMILES notation for 3-(3-bromo-2-fluorophenyl)-5-cyclopentyl-1H-1,2,4-triazole?
The canonical SMILES for 3-(3-bromo-2-fluorophenyl)-5-cyclopentyl-1H-1,2,4-triazole is Fc1c(Br)cccc1-c1n[nH]c(C2CCCC2)n1.
What is the InChIKey of 3-(3-bromo-2-fluorophenyl)-5-cyclopentyl-1H-1,2,4-triazole?
The InChIKey is SBHWNSODCRCJBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrFN3/c14-10-7-3-6-9(11(10)15)13-16-12(17-18-13)8-4-1-2-5-8/h3,6-8H,1-2,4-5H2,(H,16,17,18).
What are the key properties of 3-(3-bromo-2-fluorophenyl)-5-cyclopentyl-1H-1,2,4-triazole?
3-(3-bromo-2-fluorophenyl)-5-cyclopentyl-1H-1,2,4-triazole has a molecular weight of 310.17 g/mol, XLogP of 4.03, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-2-fluorophenyl)-5-cyclopentyl-1H-1,2,4-triazole is sourced from PubChem (CID 107954589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).