5-[2-[(3R)-3-fluoro-2-methylbutan-2-yl]phenyl]-3-(3-methylphenyl)-1-(2,4,6-trimethylphenyl)-1,2,4-triazole;pentane

C34H44FN3 — CID 144723918

IUPAC5-[2-[(3R)-3-fluoro-2-methylbutan-2-yl]phenyl]-3-(3-methylphenyl)-1-(2,4,6-trimethylphenyl)-1,2,4-triazole;pentane
SMILESCCCCC.Cc1cccc(-c2nc(-c3ccccc3C(C)(C)[C@@H](C)F)n(-c3c(C)cc(C)cc3C)n2)c1
InChIInChI=1S/C29H32FN3.C5H12/c1-18-11-10-12-23(17-18)27-31-28(24-13-8-9-14-25(24)29(6,7)22(5)30)33(32-27)26-20(3)15-19(2)16-21(26)4;1-3-5-4-2/h8-17,22H,1-7H3;3-5H2,1-2H3/t22-;/m1./s1
InChIKeyBPIPBJUFKRMIIH-VZYDHVRKSA-N
MW513.75 g/mol
LogP9.67
Rot. Bonds7

About 5-[2-[(3R)-3-fluoro-2-methylbutan-2-yl]phenyl]-3-(3-methylphenyl)-1-(2,4,6-trimethylphenyl)-1,2,4-triazole;pentane

5-[2-[(3R)-3-fluoro-2-methylbutan-2-yl]phenyl]-3-(3-methylphenyl)-1-(2,4,6-trimethylphenyl)-1,2,4-triazole;pentane (PubChem CID 144723918) has the molecular formula C34H44FN3 and a molecular weight of 513.75 g/mol. Its IUPAC name is 5-[2-[(3R)-3-fluoro-2-methylbutan-2-yl]phenyl]-3-(3-methylphenyl)-1-(2,4,6-trimethylphenyl)-1,2,4-triazole;pentane.

Molecular Properties

Compound Name5-[2-[(3R)-3-fluoro-2-methylbutan-2-yl]phenyl]-3-(3-methylphenyl)-1-(2,4,6-trimethylphenyl)-1,2,4-triazole;pentane
PubChem CID144723918
Molecular FormulaC34H44FN3
Molecular Weight513.75 g/mol
Exact Mass513.35
IUPAC Name5-[2-[(3R)-3-fluoro-2-methylbutan-2-yl]phenyl]-3-(3-methylphenyl)-1-(2,4,6-trimethylphenyl)-1,2,4-triazole;pentane
SMILESCCCCC.Cc1cccc(-c2nc(-c3ccccc3C(C)(C)[C@@H](C)F)n(-c3c(C)cc(C)cc3C)n2)c1
InChIInChI=1S/C29H32FN3.C5H12/c1-18-11-10-12-23(17-18)27-31-28(24-13-8-9-14-25(24)29(6,7)22(5)30)33(32-27)26-20(3)15-19(2)16-21(26)4;1-3-5-4-2/h8-17,22H,1-7H3;3-5H2,1-2H3/t22-;/m1./s1
InChIKeyBPIPBJUFKRMIIH-VZYDHVRKSA-N
XLogP9.67
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.75
LogP ≤ 59.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-butyl-5-(3-methylphenyl)-4-(2,4,6-trimethylphenyl)-1,2,4-triazole
CID 158282021
1-butyl-2-(3-methylphenyl)benzene
CID 174352877
magnesium;1-(4-bromo-2,6-dimethylphenyl)-3-(3,5-dimethylphenyl)-5-phenyl-1,2,4-triazole;bis(3-(3,5-dimethylphenyl)-1-(4-hexyl-2,6-dimethylphenyl)-5-phenyl-1,2,4-triazole);3-(3,5-dimethylphenyl)-1-(4-hexyl-2,6-dimethylphenyl)-5-phenyl-1,2,4-triazole;hexane;iridium;bromide
CID 160542795
1-methyl-3-(2-pentylphenyl)benzene
CID 54116278
1-(3-methylphenyl)-5-phenyl-3-(3-phenylphenyl)-1,2,4-triazole
CID 130289066
(2R)-1-[5-amino-3-(3-methylphenyl)-1,2,4-triazol-1-yl]-2-ethylhexan-1-one
CID 92736623
1-(2,2-difluoroethyl)-5-[(2R)-1-methoxypropan-2-yl]-3-(3-methylphenyl)-1,2,4-triazole
CID 166396018
1-(difluoromethyl)-2-(3-methylphenyl)benzene
CID 123429256
2-(2-tert-butylphenyl)-1-(2,6-dibutylphenyl)imidazole
CID 139394307
2-(difluoromethyl)-3-(3-methylphenyl)pyridine
CID 178100787
5-methyl-2-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyridine
CID 117133001
3-butyl-2-tert-butyl-5-(3-methylphenyl)imidazol-4-amine
CID 63468560

Frequently Asked Questions

What is the IUPAC name of 5-[2-[(3R)-3-fluoro-2-methylbutan-2-yl]phenyl]-3-(3-methylphenyl)-1-(2,4,6-trimethylphenyl)-1,2,4-triazole;pentane?
The IUPAC name of 5-[2-[(3R)-3-fluoro-2-methylbutan-2-yl]phenyl]-3-(3-methylphenyl)-1-(2,4,6-trimethylphenyl)-1,2,4-triazole;pentane (CID 144723918) is 5-[2-[(3R)-3-fluoro-2-methylbutan-2-yl]phenyl]-3-(3-methylphenyl)-1-(2,4,6-trimethylphenyl)-1,2,4-triazole;pentane.
What is the SMILES notation for 5-[2-[(3R)-3-fluoro-2-methylbutan-2-yl]phenyl]-3-(3-methylphenyl)-1-(2,4,6-trimethylphenyl)-1,2,4-triazole;pentane?
The canonical SMILES for 5-[2-[(3R)-3-fluoro-2-methylbutan-2-yl]phenyl]-3-(3-methylphenyl)-1-(2,4,6-trimethylphenyl)-1,2,4-triazole;pentane is CCCCC.Cc1cccc(-c2nc(-c3ccccc3C(C)(C)[C@@H](C)F)n(-c3c(C)cc(C)cc3C)n2)c1.
What is the InChIKey of 5-[2-[(3R)-3-fluoro-2-methylbutan-2-yl]phenyl]-3-(3-methylphenyl)-1-(2,4,6-trimethylphenyl)-1,2,4-triazole;pentane?
The InChIKey is BPIPBJUFKRMIIH-VZYDHVRKSA-N. The full InChI is InChI=1S/C29H32FN3.C5H12/c1-18-11-10-12-23(17-18)27-31-28(24-13-8-9-14-25(24)29(6,7)22(5)30)33(32-27)26-20(3)15-19(2)16-21(26)4;1-3-5-4-2/h8-17,22H,1-7H3;3-5H2,1-2H3/t22-;/m1./s1.
What are the key properties of 5-[2-[(3R)-3-fluoro-2-methylbutan-2-yl]phenyl]-3-(3-methylphenyl)-1-(2,4,6-trimethylphenyl)-1,2,4-triazole;pentane?
5-[2-[(3R)-3-fluoro-2-methylbutan-2-yl]phenyl]-3-(3-methylphenyl)-1-(2,4,6-trimethylphenyl)-1,2,4-triazole;pentane has a molecular weight of 513.75 g/mol, XLogP of 9.67, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(3R)-3-fluoro-2-methylbutan-2-yl]phenyl]-3-(3-methylphenyl)-1-(2,4,6-trimethylphenyl)-1,2,4-triazole;pentane is sourced from PubChem (CID 144723918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).