1-[5-(2-methylpropyl)-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]-2-phenylethanone

C28H27N7O — CID 19903830

IUPAC1-[5-(2-methylpropyl)-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]-2-phenylethanone
SMILESCC(C)Cc1nc(C(=O)Cc2ccccc2)nn1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C28H27N7O/c1-19(2)16-26-29-28(25(36)17-20-8-4-3-5-9-20)32-35(26)18-21-12-14-22(15-13-21)23-10-6-7-11-24(23)27-30-33-34-31-27/h3-15,19H,16-18H2,1-2H3,(H,30,31,33,34)
InChIKeySXPVJXXLKYEDDB-UHFFFAOYSA-N
MW477.57 g/mol
LogP4.80
Rot. Bonds9

About 1-[5-(2-methylpropyl)-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]-2-phenylethanone

1-[5-(2-methylpropyl)-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]-2-phenylethanone (PubChem CID 19903830) has the molecular formula C28H27N7O and a molecular weight of 477.57 g/mol. Its IUPAC name is 1-[5-(2-methylpropyl)-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]-2-phenylethanone.

Molecular Properties

Compound Name1-[5-(2-methylpropyl)-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]-2-phenylethanone
PubChem CID19903830
Molecular FormulaC28H27N7O
Molecular Weight477.57 g/mol
Exact Mass477.23
IUPAC Name1-[5-(2-methylpropyl)-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]-2-phenylethanone
SMILESCC(C)Cc1nc(C(=O)Cc2ccccc2)nn1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C28H27N7O/c1-19(2)16-26-29-28(25(36)17-20-8-4-3-5-9-20)32-35(26)18-21-12-14-22(15-13-21)23-10-6-7-11-24(23)27-30-33-34-31-27/h3-15,19H,16-18H2,1-2H3,(H,30,31,33,34)
InChIKeySXPVJXXLKYEDDB-UHFFFAOYSA-N
XLogP4.80
TPSA102.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.57
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[5-(2-methylpropyl)-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]-2-phenylethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[5-(2-methylpropyl)-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]-phenylmethanone
CID 19903689
1-[5-[(E)-but-1-enyl]-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]-2-phenylethanone
CID 19904054
1-[5-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]propan-1-one
CID 19903775
1-[5-but-2-enyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]propan-1-one
CID 54405370
1-[5-butan-2-yl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]propan-1-one
CID 19903425
1-[5-[(E)-but-2-enyl]-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]butan-1-one
CID 67869356
(2R,3R)-2-hydroxy-4-phenyl-3-[[5-propyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazole-3-carbonyl]amino]butanoic acid
CID 68594698
1-[5-butan-2-yl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]pentan-1-one
CID 19903522
5-[2-[4-[[2-but-3-enyl-5-(1,1-dimethoxypropyl)-1,2,4-triazol-3-yl]methyl]phenyl]phenyl]-2H-tetrazole;1-[1-but-3-enyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]-2-phenylethanone
CID 88508209
1-[1-pentyl-5-[[4-[3-(2H-tetrazol-5-yl)-2-pyridinyl]phenyl]methyl]-1,2,4-triazol-3-yl]-2-phenylethanone
CID 18700583
2-[4-[5-(2-methylpropyl)-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]phenyl]ethanamine
CID 54019460
5-[2-[4-[(3-propan-2-yl-5-propyl-1,2,4-triazol-1-yl)methyl]phenyl]phenyl]-2H-tetrazole
CID 19903677

Frequently Asked Questions

What is the IUPAC name of 1-[5-(2-methylpropyl)-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]-2-phenylethanone?
The IUPAC name of 1-[5-(2-methylpropyl)-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]-2-phenylethanone (CID 19903830) is 1-[5-(2-methylpropyl)-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]-2-phenylethanone.
What is the SMILES notation for 1-[5-(2-methylpropyl)-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]-2-phenylethanone?
The canonical SMILES for 1-[5-(2-methylpropyl)-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]-2-phenylethanone is CC(C)Cc1nc(C(=O)Cc2ccccc2)nn1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.
What is the InChIKey of 1-[5-(2-methylpropyl)-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]-2-phenylethanone?
The InChIKey is SXPVJXXLKYEDDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N7O/c1-19(2)16-26-29-28(25(36)17-20-8-4-3-5-9-20)32-35(26)18-21-12-14-22(15-13-21)23-10-6-7-11-24(23)27-30-33-34-31-27/h3-15,19H,16-18H2,1-2H3,(H,30,31,33,34).
What are the key properties of 1-[5-(2-methylpropyl)-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]-2-phenylethanone?
1-[5-(2-methylpropyl)-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]-2-phenylethanone has a molecular weight of 477.57 g/mol, XLogP of 4.80, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2-methylpropyl)-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]-2-phenylethanone is sourced from PubChem (CID 19903830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).