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

C23H25N7O — CID 70201199

IUPAC2-but-2-enyl-5-propan-2-yl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one
SMILESCC=CCn1nc(C(C)C)n(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c1=O
InChIInChI=1S/C23H25N7O/c1-4-5-14-30-23(31)29(22(26-30)16(2)3)15-17-10-12-18(13-11-17)19-8-6-7-9-20(19)21-24-27-28-25-21/h4-13,16H,14-15H2,1-3H3,(H,24,25,27,28)
InChIKeyXMDLZKBSKSEPJI-UHFFFAOYSA-N
MW415.50 g/mol
LogP3.64
Rot. Bonds7

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

2-but-2-enyl-5-propan-2-yl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one (PubChem CID 70201199) has the molecular formula C23H25N7O and a molecular weight of 415.50 g/mol. Its IUPAC name is 2-but-2-enyl-5-propan-2-yl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-but-2-enyl-5-propan-2-yl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one
PubChem CID70201199
Molecular FormulaC23H25N7O
Molecular Weight415.50 g/mol
Exact Mass415.21
IUPAC Name2-but-2-enyl-5-propan-2-yl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one
SMILESCC=CCn1nc(C(C)C)n(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c1=O
InChIInChI=1S/C23H25N7O/c1-4-5-14-30-23(31)29(22(26-30)16(2)3)15-17-10-12-18(13-11-17)19-8-6-7-9-20(19)21-24-27-28-25-21/h4-13,16H,14-15H2,1-3H3,(H,24,25,27,28)
InChIKeyXMDLZKBSKSEPJI-UHFFFAOYSA-N
XLogP3.64
TPSA94.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.50
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-but-2-enyl-5-(2-methylpropyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one
CID 70201081
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
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
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
5-[2-[4-[[2-[(E)-but-2-enyl]-5-propan-2-yl-1,2,4-triazol-3-yl]methyl]phenyl]phenyl]-2H-tetrazole
CID 19750281
5-[(E)-but-2-enyl]-2-but-2-ynyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one
CID 70199724
2-butan-2-yl-5-but-1-enyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one
CID 70200869
5-ethyl-2-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one
CID 70197312
1,3-diphenyl-8-propan-2-yl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione
CID 67911531
5-but-1-enyl-2-butyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one
CID 70200536
1,4-bis(2-methylpropyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one
CID 19740820
5-but-3-enyl-2-ethyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one
CID 70201792

Frequently Asked Questions

What is the IUPAC name of 2-but-2-enyl-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-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) is 2-but-2-enyl-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-but-2-enyl-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-but-2-enyl-5-propan-2-yl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one is CC=CCn1nc(C(C)C)n(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c1=O.
What is the InChIKey of 2-but-2-enyl-5-propan-2-yl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one?
The InChIKey is XMDLZKBSKSEPJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N7O/c1-4-5-14-30-23(31)29(22(26-30)16(2)3)15-17-10-12-18(13-11-17)19-8-6-7-9-20(19)21-24-27-28-25-21/h4-13,16H,14-15H2,1-3H3,(H,24,25,27,28).
What are the key properties of 2-but-2-enyl-5-propan-2-yl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one?
2-but-2-enyl-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 415.50 g/mol, XLogP of 3.64, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-2-enyl-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 70201199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).