1,2-bis(4-butylphenyl)-4-phenyl-1,2,4-triazolidine

C28H35N3 — CID 162352103

IUPAC1,2-bis(4-butylphenyl)-4-phenyl-1,2,4-triazolidine
SMILESCCCCc1ccc(N2CN(c3ccccc3)CN2c2ccc(CCCC)cc2)cc1
InChIInChI=1S/C28H35N3/c1-3-5-10-24-14-18-27(19-15-24)30-22-29(26-12-8-7-9-13-26)23-31(30)28-20-16-25(17-21-28)11-6-4-2/h7-9,12-21H,3-6,10-11,22-23H2,1-2H3
InChIKeyMIBJBJJRZMTDAT-UHFFFAOYSA-N
MW413.61 g/mol
LogP7.03
Rot. Bonds9

About 1,2-bis(4-butylphenyl)-4-phenyl-1,2,4-triazolidine

1,2-bis(4-butylphenyl)-4-phenyl-1,2,4-triazolidine (PubChem CID 162352103) has the molecular formula C28H35N3 and a molecular weight of 413.61 g/mol. Its IUPAC name is 1,2-bis(4-butylphenyl)-4-phenyl-1,2,4-triazolidine.

Molecular Properties

Compound Name1,2-bis(4-butylphenyl)-4-phenyl-1,2,4-triazolidine
PubChem CID162352103
Molecular FormulaC28H35N3
Molecular Weight413.61 g/mol
Exact Mass413.28
IUPAC Name1,2-bis(4-butylphenyl)-4-phenyl-1,2,4-triazolidine
SMILESCCCCc1ccc(N2CN(c3ccccc3)CN2c2ccc(CCCC)cc2)cc1
InChIInChI=1S/C28H35N3/c1-3-5-10-24-14-18-27(19-15-24)30-22-29(26-12-8-7-9-13-26)23-31(30)28-20-16-25(17-21-28)11-6-4-2/h7-9,12-21H,3-6,10-11,22-23H2,1-2H3
InChIKeyMIBJBJJRZMTDAT-UHFFFAOYSA-N
XLogP7.03
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.61
LogP ≤ 57.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 141108902
1-(4-pentylphenyl)pyrrolidine
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1-butyl-4-phenylbenzene;ethane
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4-butylphenol;phenol;4-propylphenol
CID 157420199
butylbenzene;hydroxylamine
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1-butyl-4-methylbenzene;phenol
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butylbenzene;carbonic acid
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2-benzyl-4-(4-butylphenyl)-N,N-dimethylmorpholin-2-amine
CID 175130962
2-(4-butylphenyl)-N-[2-(4-phenylpiperazin-1-yl)ethyl]acetamide
CID 38809706
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CID 163903365

Frequently Asked Questions

What is the IUPAC name of 1,2-bis(4-butylphenyl)-4-phenyl-1,2,4-triazolidine?
The IUPAC name of 1,2-bis(4-butylphenyl)-4-phenyl-1,2,4-triazolidine (CID 162352103) is 1,2-bis(4-butylphenyl)-4-phenyl-1,2,4-triazolidine.
What is the SMILES notation for 1,2-bis(4-butylphenyl)-4-phenyl-1,2,4-triazolidine?
The canonical SMILES for 1,2-bis(4-butylphenyl)-4-phenyl-1,2,4-triazolidine is CCCCc1ccc(N2CN(c3ccccc3)CN2c2ccc(CCCC)cc2)cc1.
What is the InChIKey of 1,2-bis(4-butylphenyl)-4-phenyl-1,2,4-triazolidine?
The InChIKey is MIBJBJJRZMTDAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3/c1-3-5-10-24-14-18-27(19-15-24)30-22-29(26-12-8-7-9-13-26)23-31(30)28-20-16-25(17-21-28)11-6-4-2/h7-9,12-21H,3-6,10-11,22-23H2,1-2H3.
What are the key properties of 1,2-bis(4-butylphenyl)-4-phenyl-1,2,4-triazolidine?
1,2-bis(4-butylphenyl)-4-phenyl-1,2,4-triazolidine has a molecular weight of 413.61 g/mol, XLogP of 7.03, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis(4-butylphenyl)-4-phenyl-1,2,4-triazolidine is sourced from PubChem (CID 162352103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).