3-(4-cyclohexylphenyl)-4-(2-fluorophenyl)-5-methyl-1,2,4-triazole

C21H22FN3 — CID 50993739

IUPAC3-(4-cyclohexylphenyl)-4-(2-fluorophenyl)-5-methyl-1,2,4-triazole
SMILESCc1nnc(-c2ccc(C3CCCCC3)cc2)n1-c1ccccc1F
InChIInChI=1S/C21H22FN3/c1-15-23-24-21(25(15)20-10-6-5-9-19(20)22)18-13-11-17(12-14-18)16-7-3-2-4-8-16/h5-6,9-14,16H,2-4,7-8H2,1H3
InChIKeyAWRBDADUWBCEBN-UHFFFAOYSA-N
MW335.43 g/mol
LogP5.43
Rot. Bonds3

About 3-(4-cyclohexylphenyl)-4-(2-fluorophenyl)-5-methyl-1,2,4-triazole

3-(4-cyclohexylphenyl)-4-(2-fluorophenyl)-5-methyl-1,2,4-triazole (PubChem CID 50993739) has the molecular formula C21H22FN3 and a molecular weight of 335.43 g/mol. Its IUPAC name is 3-(4-cyclohexylphenyl)-4-(2-fluorophenyl)-5-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(4-cyclohexylphenyl)-4-(2-fluorophenyl)-5-methyl-1,2,4-triazole
PubChem CID50993739
Molecular FormulaC21H22FN3
Molecular Weight335.43 g/mol
Exact Mass335.18
IUPAC Name3-(4-cyclohexylphenyl)-4-(2-fluorophenyl)-5-methyl-1,2,4-triazole
SMILESCc1nnc(-c2ccc(C3CCCCC3)cc2)n1-c1ccccc1F
InChIInChI=1S/C21H22FN3/c1-15-23-24-21(25(15)20-10-6-5-9-19(20)22)18-13-11-17(12-14-18)16-7-3-2-4-8-16/h5-6,9-14,16H,2-4,7-8H2,1H3
InChIKeyAWRBDADUWBCEBN-UHFFFAOYSA-N
XLogP5.43
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.43
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-biphenyl-4-yl-4-(2-fluorophenyl)-5-isopropyl-4H-1,2,4-triazole
CID 22019234
3,4,5-Triphenyl-1,2,4-triazole
CID 626762
3-chloro-4,5-diphenyl-4H-1,2,4-triazole
CID 12267314
3-Biphenyl-4-yl-5-methyl-4-phenyl-4H-1,2,4-triazole
CID 4391207
6-(2-fluorophenyl)-8-iodo-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 14851835
3-biphenyl-4-yl-4-(2-fluorophenyl)-5-methylsulfanyl-4H-1,2,4-triazole
CID 22019235
5-(2'-(Fluoromethyl)-[1,1'-biphenyl]-2-yl)-1-(2-fluorophenyl)-1h-tetrazole
CID 73052842
1-[[5-(4-Tert-butylphenyl)-1-methyl-1,2,4-triazol-3-yl]methyl]-4-phenylpiperazine
CID 154929866
1H-1,2,4-Triazole, 1,3,5-triphenyl-
CID 563249
4H-(1,2,4)Triazolo(4,3-a)(1)benzazepine, 5,6-dihydro-9-fluoro-6-(4-fluorophenyl)-1-methyl-
CID 3060166
3-Biphenyl-4-yl-5-methyl-4-(2-methylphenyl)-4H-1,2,4-triazole
CID 4423823
3-Biphenyl-4-yl-5-ethyl-4-(2-fluorophenyl)-1,2,4-triazole
CID 50993656

Frequently Asked Questions

What is the IUPAC name of 3-(4-cyclohexylphenyl)-4-(2-fluorophenyl)-5-methyl-1,2,4-triazole?
The IUPAC name of 3-(4-cyclohexylphenyl)-4-(2-fluorophenyl)-5-methyl-1,2,4-triazole (CID 50993739) is 3-(4-cyclohexylphenyl)-4-(2-fluorophenyl)-5-methyl-1,2,4-triazole.
What is the SMILES notation for 3-(4-cyclohexylphenyl)-4-(2-fluorophenyl)-5-methyl-1,2,4-triazole?
The canonical SMILES for 3-(4-cyclohexylphenyl)-4-(2-fluorophenyl)-5-methyl-1,2,4-triazole is Cc1nnc(-c2ccc(C3CCCCC3)cc2)n1-c1ccccc1F.
What is the InChIKey of 3-(4-cyclohexylphenyl)-4-(2-fluorophenyl)-5-methyl-1,2,4-triazole?
The InChIKey is AWRBDADUWBCEBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3/c1-15-23-24-21(25(15)20-10-6-5-9-19(20)22)18-13-11-17(12-14-18)16-7-3-2-4-8-16/h5-6,9-14,16H,2-4,7-8H2,1H3.
What are the key properties of 3-(4-cyclohexylphenyl)-4-(2-fluorophenyl)-5-methyl-1,2,4-triazole?
3-(4-cyclohexylphenyl)-4-(2-fluorophenyl)-5-methyl-1,2,4-triazole has a molecular weight of 335.43 g/mol, XLogP of 5.43, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-cyclohexylphenyl)-4-(2-fluorophenyl)-5-methyl-1,2,4-triazole is sourced from PubChem (CID 50993739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).