(5S)-3-(4-tert-butylphenyl)-4-(4-methylphenyl)-5-(4-phenylphenyl)-1,2,4-triazolidine

C31H33N3 — CID 59119005

IUPAC(5S)-3-(4-tert-butylphenyl)-4-(4-methylphenyl)-5-(4-phenylphenyl)-1,2,4-triazolidine
SMILESCc1ccc(N2C(c3ccc(C(C)(C)C)cc3)NN[C@H]2c2ccc(-c3ccccc3)cc2)cc1
InChIInChI=1S/C31H33N3/c1-22-10-20-28(21-11-22)34-29(25-14-12-24(13-15-25)23-8-6-5-7-9-23)32-33-30(34)26-16-18-27(19-17-26)31(2,3)4/h5-21,29-30,32-33H,1-4H3/t29-,30?/m1/s1
InChIKeyREQSHLMPGHNJCU-IDCGIGBZSA-N
MW447.63 g/mol
LogP7.27
Rot. Bonds4

About (5S)-3-(4-tert-butylphenyl)-4-(4-methylphenyl)-5-(4-phenylphenyl)-1,2,4-triazolidine

(5S)-3-(4-tert-butylphenyl)-4-(4-methylphenyl)-5-(4-phenylphenyl)-1,2,4-triazolidine (PubChem CID 59119005) has the molecular formula C31H33N3 and a molecular weight of 447.63 g/mol. Its IUPAC name is (5S)-3-(4-tert-butylphenyl)-4-(4-methylphenyl)-5-(4-phenylphenyl)-1,2,4-triazolidine.

Molecular Properties

Compound Name(5S)-3-(4-tert-butylphenyl)-4-(4-methylphenyl)-5-(4-phenylphenyl)-1,2,4-triazolidine
PubChem CID59119005
Molecular FormulaC31H33N3
Molecular Weight447.63 g/mol
Exact Mass447.27
IUPAC Name(5S)-3-(4-tert-butylphenyl)-4-(4-methylphenyl)-5-(4-phenylphenyl)-1,2,4-triazolidine
SMILESCc1ccc(N2C(c3ccc(C(C)(C)C)cc3)NN[C@H]2c2ccc(-c3ccccc3)cc2)cc1
InChIInChI=1S/C31H33N3/c1-22-10-20-28(21-11-22)34-29(25-14-12-24(13-15-25)23-8-6-5-7-9-23)32-33-30(34)26-16-18-27(19-17-26)31(2,3)4/h5-21,29-30,32-33H,1-4H3/t29-,30?/m1/s1
InChIKeyREQSHLMPGHNJCU-IDCGIGBZSA-N
XLogP7.27
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.63
LogP ≤ 57.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (5S)-3-(4-tert-butylphenyl)-4-(4-methylphenyl)-5-(4-phenylphenyl)-1,2,4-triazolidine with MolForge

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Related Compounds

(3S)-3-(4-tert-butylphenyl)-5-[4-[(3S)-5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazolidin-3-yl]phenyl]-4-phenyl-1,2,4-triazolidine
CID 58654577
3-(4-tert-butylphenyl)-4-(4-methylphenyl)-5-(4-phenylphenyl)-1,2,4-triazole
CID 20594887
4-(4-bromophenyl)-3,5-diphenyl-1,2,4-triazolidine
CID 118330916
1-[2,3-bis(4-methylphenyl)cyclopropyl]-4-tert-butylbenzene
CID 123709825
1,2-bis(4-methylphenyl)-3,4-diphenyl-1,3-diazetidine
CID 101351201
1-tert-butyl-4-methylbenzene
CID 163486601
bis(4-tert-butylphenyl)iodanium;bis(4-fluorophenyl)iodanium;bis(4-methylphenyl)iodanium;diphenyliodanium
CID 159038581
tris(1,1'-biphenyl);tert-butylbenzene;1-tert-butyl-4-methylbenzene;1,4-ditert-butylbenzene;pentakis(2,2-dimethylpropane);naphthalene;toluene;triphenylene
CID 157494784
9-[4-(4-tert-butylphenyl)phenyl]-2-(4-methylphenyl)-6-[9-(4-phenylphenyl)carbazol-3-yl]carbazole
CID 170073064
5-(4-tert-butylphenyl)-4-phenyl-3-(4-phenylphenyl)-1,3-thiazolidine
CID 174950429
1-(4-tert-butylphenyl)-2,3,4,5,6-pentakis-phenylbenzene
CID 140865930
benzenethiol;1-tert-butyl-4-methylbenzene
CID 158168635

Frequently Asked Questions

What is the IUPAC name of (5S)-3-(4-tert-butylphenyl)-4-(4-methylphenyl)-5-(4-phenylphenyl)-1,2,4-triazolidine?
The IUPAC name of (5S)-3-(4-tert-butylphenyl)-4-(4-methylphenyl)-5-(4-phenylphenyl)-1,2,4-triazolidine (CID 59119005) is (5S)-3-(4-tert-butylphenyl)-4-(4-methylphenyl)-5-(4-phenylphenyl)-1,2,4-triazolidine.
What is the SMILES notation for (5S)-3-(4-tert-butylphenyl)-4-(4-methylphenyl)-5-(4-phenylphenyl)-1,2,4-triazolidine?
The canonical SMILES for (5S)-3-(4-tert-butylphenyl)-4-(4-methylphenyl)-5-(4-phenylphenyl)-1,2,4-triazolidine is Cc1ccc(N2C(c3ccc(C(C)(C)C)cc3)NN[C@H]2c2ccc(-c3ccccc3)cc2)cc1.
What is the InChIKey of (5S)-3-(4-tert-butylphenyl)-4-(4-methylphenyl)-5-(4-phenylphenyl)-1,2,4-triazolidine?
The InChIKey is REQSHLMPGHNJCU-IDCGIGBZSA-N. The full InChI is InChI=1S/C31H33N3/c1-22-10-20-28(21-11-22)34-29(25-14-12-24(13-15-25)23-8-6-5-7-9-23)32-33-30(34)26-16-18-27(19-17-26)31(2,3)4/h5-21,29-30,32-33H,1-4H3/t29-,30?/m1/s1.
What are the key properties of (5S)-3-(4-tert-butylphenyl)-4-(4-methylphenyl)-5-(4-phenylphenyl)-1,2,4-triazolidine?
(5S)-3-(4-tert-butylphenyl)-4-(4-methylphenyl)-5-(4-phenylphenyl)-1,2,4-triazolidine has a molecular weight of 447.63 g/mol, XLogP of 7.27, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-(4-tert-butylphenyl)-4-(4-methylphenyl)-5-(4-phenylphenyl)-1,2,4-triazolidine is sourced from PubChem (CID 59119005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).