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

C27H25N7O — CID 19903689

IUPAC[5-(2-methylpropyl)-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]-phenylmethanone
SMILESCC(C)Cc1nc(C(=O)c2ccccc2)nn1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C27H25N7O/c1-18(2)16-24-28-27(25(35)21-8-4-3-5-9-21)31-34(24)17-19-12-14-20(15-13-19)22-10-6-7-11-23(22)26-29-32-33-30-26/h3-15,18H,16-17H2,1-2H3,(H,29,30,32,33)
InChIKeyVZCGPUHZLTZXNE-UHFFFAOYSA-N
MW463.55 g/mol
LogP4.60
Rot. Bonds8

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

[5-(2-methylpropyl)-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]-phenylmethanone (PubChem CID 19903689) has the molecular formula C27H25N7O and a molecular weight of 463.55 g/mol. Its IUPAC name is [5-(2-methylpropyl)-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]-phenylmethanone.

Molecular Properties

Compound Name[5-(2-methylpropyl)-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]-phenylmethanone
PubChem CID19903689
Molecular FormulaC27H25N7O
Molecular Weight463.55 g/mol
Exact Mass463.21
IUPAC Name[5-(2-methylpropyl)-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]-phenylmethanone
SMILESCC(C)Cc1nc(C(=O)c2ccccc2)nn1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C27H25N7O/c1-18(2)16-24-28-27(25(35)21-8-4-3-5-9-21)31-34(24)17-19-12-14-20(15-13-19)22-10-6-7-11-23(22)26-29-32-33-30-26/h3-15,18H,16-17H2,1-2H3,(H,29,30,32,33)
InChIKeyVZCGPUHZLTZXNE-UHFFFAOYSA-N
XLogP4.60
TPSA102.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.55
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[5-(2-methylpropyl)-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]-2-phenylethanone
CID 19903830
phenyl-[5-propyl-1-[[5-[2-(2H-tetrazol-5-yl)phenyl]-2-pyridinyl]methyl]-1,2,4-triazol-3-yl]methanone
CID 19976381
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
(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]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
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
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
5-[2-[4-[[3,5-di(propan-2-yloxy)-1,2,4-triazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole
CID 19903871
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

Frequently Asked Questions

What is the IUPAC name of [5-(2-methylpropyl)-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]-phenylmethanone?
The IUPAC name of [5-(2-methylpropyl)-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]-phenylmethanone (CID 19903689) is [5-(2-methylpropyl)-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]-phenylmethanone.
What is the SMILES notation for [5-(2-methylpropyl)-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]-phenylmethanone?
The canonical SMILES for [5-(2-methylpropyl)-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]-phenylmethanone is CC(C)Cc1nc(C(=O)c2ccccc2)nn1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.
What is the InChIKey of [5-(2-methylpropyl)-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]-phenylmethanone?
The InChIKey is VZCGPUHZLTZXNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N7O/c1-18(2)16-24-28-27(25(35)21-8-4-3-5-9-21)31-34(24)17-19-12-14-20(15-13-19)22-10-6-7-11-23(22)26-29-32-33-30-26/h3-15,18H,16-17H2,1-2H3,(H,29,30,32,33).
What are the key properties of [5-(2-methylpropyl)-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]-phenylmethanone?
[5-(2-methylpropyl)-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]-phenylmethanone has a molecular weight of 463.55 g/mol, XLogP of 4.60, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2-methylpropyl)-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]-phenylmethanone is sourced from PubChem (CID 19903689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).