2-tert-butyl-5-propan-2-yl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one

C23H27N7O — CID 10180227

IUPAC2-tert-butyl-5-propan-2-yl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one
SMILESCC(C)c1nn(C(C)(C)C)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C23H27N7O/c1-15(2)21-26-30(23(3,4)5)22(31)29(21)14-16-10-12-17(13-11-16)18-8-6-7-9-19(18)20-24-27-28-25-20/h6-13,15H,14H2,1-5H3,(H,24,25,27,28)
InChIKeyWMADTAIXAFOHBX-UHFFFAOYSA-N
MW417.52 g/mol
LogP3.82
Rot. Bonds5

About 2-tert-butyl-5-propan-2-yl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one

2-tert-butyl-5-propan-2-yl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one (PubChem CID 10180227) has the molecular formula C23H27N7O and a molecular weight of 417.52 g/mol. Its IUPAC name is 2-tert-butyl-5-propan-2-yl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-tert-butyl-5-propan-2-yl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one
PubChem CID10180227
Molecular FormulaC23H27N7O
Molecular Weight417.52 g/mol
Exact Mass417.23
IUPAC Name2-tert-butyl-5-propan-2-yl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one
SMILESCC(C)c1nn(C(C)(C)C)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C23H27N7O/c1-15(2)21-26-30(23(3,4)5)22(31)29(21)14-16-10-12-17(13-11-16)18-8-6-7-9-19(18)20-24-27-28-25-20/h6-13,15H,14H2,1-5H3,(H,24,25,27,28)
InChIKeyWMADTAIXAFOHBX-UHFFFAOYSA-N
XLogP3.82
TPSA94.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.52
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-but-2-enyl-5-propan-2-yl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one
CID 70201199
2-(2-cyclohexylethyl)-5-propan-2-yl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one
CID 70200359
4-butan-2-yl-1-tert-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one
CID 19740549
5-[2-[4-[(2-tert-butyl-5-propan-2-yl-1,2,4-triazol-3-yl)methyl]phenyl]phenyl]-2H-tetrazole
CID 19750219
5-[(E)-but-2-enyl]-2-propan-2-yl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one
CID 70201073
1,3-diphenyl-8-propan-2-yl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione
CID 67911531
5-chloro-4-(3-methylbutyl)-1-(2-methylpropyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one
CID 19741199
1,4-bis(2-methylpropyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one
CID 19740820
1-butan-2-yl-4-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one
CID 19740663
4-butan-2-yl-5-tert-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-imidazol-2-one
CID 67910306
1-tert-butyl-5-(difluoromethyl)-4-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one
CID 19741227
5-ethyl-2-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one
CID 70197312

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-propan-2-yl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one?
The IUPAC name of 2-tert-butyl-5-propan-2-yl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one (CID 10180227) is 2-tert-butyl-5-propan-2-yl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one.
What is the SMILES notation for 2-tert-butyl-5-propan-2-yl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one?
The canonical SMILES for 2-tert-butyl-5-propan-2-yl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one is CC(C)c1nn(C(C)(C)C)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.
What is the InChIKey of 2-tert-butyl-5-propan-2-yl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one?
The InChIKey is WMADTAIXAFOHBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N7O/c1-15(2)21-26-30(23(3,4)5)22(31)29(21)14-16-10-12-17(13-11-16)18-8-6-7-9-19(18)20-24-27-28-25-20/h6-13,15H,14H2,1-5H3,(H,24,25,27,28).
What are the key properties of 2-tert-butyl-5-propan-2-yl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one?
2-tert-butyl-5-propan-2-yl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one has a molecular weight of 417.52 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-propan-2-yl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 10180227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).