1-[[4-[5-(4-bromophenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-1,2,4-triazole

C19H13BrF3N5 — CID 102336319

IUPAC1-[[4-[5-(4-bromophenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-1,2,4-triazole
SMILESFC(F)(F)c1cc(-c2ccc(Br)cc2)n(-c2ccc(Cn3cncn3)cc2)n1
InChIInChI=1S/C19H13BrF3N5/c20-15-5-3-14(4-6-15)17-9-18(19(21,22)23)26-28(17)16-7-1-13(2-8-16)10-27-12-24-11-25-27/h1-9,11-12H,10H2
InChIKeyVCPBADNBMRLSJD-UHFFFAOYSA-N
MW448.25 g/mol
LogP4.96
Rot. Bonds4

About 1-[[4-[5-(4-bromophenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-1,2,4-triazole

1-[[4-[5-(4-bromophenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-1,2,4-triazole (PubChem CID 102336319) has the molecular formula C19H13BrF3N5 and a molecular weight of 448.25 g/mol. Its IUPAC name is 1-[[4-[5-(4-bromophenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-1,2,4-triazole.

Molecular Properties

Compound Name1-[[4-[5-(4-bromophenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-1,2,4-triazole
PubChem CID102336319
Molecular FormulaC19H13BrF3N5
Molecular Weight448.25 g/mol
Exact Mass447.03
IUPAC Name1-[[4-[5-(4-bromophenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-1,2,4-triazole
SMILESFC(F)(F)c1cc(-c2ccc(Br)cc2)n(-c2ccc(Cn3cncn3)cc2)n1
InChIInChI=1S/C19H13BrF3N5/c20-15-5-3-14(4-6-15)17-9-18(19(21,22)23)26-28(17)16-7-1-13(2-8-16)10-27-12-24-11-25-27/h1-9,11-12H,10H2
InChIKeyVCPBADNBMRLSJD-UHFFFAOYSA-N
XLogP4.96
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.25
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methanamine
CID 21090692
[4-[5-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methanamine;hydrochloride
CID 21090957
4-[5-(4-chlorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzonitrile
CID 71727324
1-(4-bromophenyl)-5-(4-chlorophenyl)-3-(2,2,2-trifluoroethyl)pyrazole
CID 135065605
4-[5-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenol
CID 21090959
5-(4-chlorophenyl)-1-(4-nitrophenyl)-3-(trifluoromethyl)pyrazole
CID 10451628
1-[(4-chloro-3-fluorophenyl)methyl]-1,2,4-triazole
CID 107887752
1-[(4-methylphenyl)methyl]-1,2,4-triazole;hydrochloride
CID 20552296
[4-[1-(4-aminosulfanylperoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methanol
CID 23394607
4-[1-[4-[(E)-amino(1-hydroxyethylidene)-λ4-sulfanyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]phenol
CID 163477507
2-[4-[1-(4-fluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]ethyl methanesulfonate
CID 58806642
1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazole
CID 23274336

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[5-(4-bromophenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-1,2,4-triazole?
The IUPAC name of 1-[[4-[5-(4-bromophenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-1,2,4-triazole (CID 102336319) is 1-[[4-[5-(4-bromophenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-1,2,4-triazole.
What is the SMILES notation for 1-[[4-[5-(4-bromophenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-1,2,4-triazole?
The canonical SMILES for 1-[[4-[5-(4-bromophenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-1,2,4-triazole is FC(F)(F)c1cc(-c2ccc(Br)cc2)n(-c2ccc(Cn3cncn3)cc2)n1.
What is the InChIKey of 1-[[4-[5-(4-bromophenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-1,2,4-triazole?
The InChIKey is VCPBADNBMRLSJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13BrF3N5/c20-15-5-3-14(4-6-15)17-9-18(19(21,22)23)26-28(17)16-7-1-13(2-8-16)10-27-12-24-11-25-27/h1-9,11-12H,10H2.
What are the key properties of 1-[[4-[5-(4-bromophenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-1,2,4-triazole?
1-[[4-[5-(4-bromophenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-1,2,4-triazole has a molecular weight of 448.25 g/mol, XLogP of 4.96, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[5-(4-bromophenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-1,2,4-triazole is sourced from PubChem (CID 102336319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).