2,4-ditert-butyl-6-[3-(3,4-dichlorophenyl)-1H-1,2,4-triazol-5-yl]phenol

C22H25Cl2N3O — CID 135987640

IUPAC2,4-ditert-butyl-6-[3-(3,4-dichlorophenyl)-1H-1,2,4-triazol-5-yl]phenol
SMILESCC(C)(C)c1cc(-c2nc(-c3ccc(Cl)c(Cl)c3)n[nH]2)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C22H25Cl2N3O/c1-21(2,3)13-10-14(18(28)15(11-13)22(4,5)6)20-25-19(26-27-20)12-7-8-16(23)17(24)9-12/h7-11,28H,1-6H3,(H,25,26,27)
InChIKeyFDMGLNIIHVWWCS-UHFFFAOYSA-N
MW418.37 g/mol
LogP6.75
Rot. Bonds2

About 2,4-ditert-butyl-6-[3-(3,4-dichlorophenyl)-1H-1,2,4-triazol-5-yl]phenol

2,4-ditert-butyl-6-[3-(3,4-dichlorophenyl)-1H-1,2,4-triazol-5-yl]phenol (PubChem CID 135987640) has the molecular formula C22H25Cl2N3O and a molecular weight of 418.37 g/mol. Its IUPAC name is 2,4-ditert-butyl-6-[3-(3,4-dichlorophenyl)-1H-1,2,4-triazol-5-yl]phenol.

Molecular Properties

Compound Name2,4-ditert-butyl-6-[3-(3,4-dichlorophenyl)-1H-1,2,4-triazol-5-yl]phenol
PubChem CID135987640
Molecular FormulaC22H25Cl2N3O
Molecular Weight418.37 g/mol
Exact Mass417.14
IUPAC Name2,4-ditert-butyl-6-[3-(3,4-dichlorophenyl)-1H-1,2,4-triazol-5-yl]phenol
SMILESCC(C)(C)c1cc(-c2nc(-c3ccc(Cl)c(Cl)c3)n[nH]2)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C22H25Cl2N3O/c1-21(2,3)13-10-14(18(28)15(11-13)22(4,5)6)20-25-19(26-27-20)12-7-8-16(23)17(24)9-12/h7-11,28H,1-6H3,(H,25,26,27)
InChIKeyFDMGLNIIHVWWCS-UHFFFAOYSA-N
XLogP6.75
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.37
LogP ≤ 56.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,4-ditert-butyl-6-[3-(3,4-dichlorophenyl)-1H-1,2,4-triazol-5-yl]phenol?
The IUPAC name of 2,4-ditert-butyl-6-[3-(3,4-dichlorophenyl)-1H-1,2,4-triazol-5-yl]phenol (CID 135987640) is 2,4-ditert-butyl-6-[3-(3,4-dichlorophenyl)-1H-1,2,4-triazol-5-yl]phenol.
What is the SMILES notation for 2,4-ditert-butyl-6-[3-(3,4-dichlorophenyl)-1H-1,2,4-triazol-5-yl]phenol?
The canonical SMILES for 2,4-ditert-butyl-6-[3-(3,4-dichlorophenyl)-1H-1,2,4-triazol-5-yl]phenol is CC(C)(C)c1cc(-c2nc(-c3ccc(Cl)c(Cl)c3)n[nH]2)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 2,4-ditert-butyl-6-[3-(3,4-dichlorophenyl)-1H-1,2,4-triazol-5-yl]phenol?
The InChIKey is FDMGLNIIHVWWCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25Cl2N3O/c1-21(2,3)13-10-14(18(28)15(11-13)22(4,5)6)20-25-19(26-27-20)12-7-8-16(23)17(24)9-12/h7-11,28H,1-6H3,(H,25,26,27).
What are the key properties of 2,4-ditert-butyl-6-[3-(3,4-dichlorophenyl)-1H-1,2,4-triazol-5-yl]phenol?
2,4-ditert-butyl-6-[3-(3,4-dichlorophenyl)-1H-1,2,4-triazol-5-yl]phenol has a molecular weight of 418.37 g/mol, XLogP of 6.75, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-ditert-butyl-6-[3-(3,4-dichlorophenyl)-1H-1,2,4-triazol-5-yl]phenol is sourced from PubChem (CID 135987640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).