5-[2-[4-[[5-methoxy-2-(3-methylbutyl)-1,2,4-triazol-3-yl]methyl]phenyl]phenyl]-2H-tetrazole

C22H25N7O — CID 19750623

IUPAC5-[2-[4-[[5-methoxy-2-(3-methylbutyl)-1,2,4-triazol-3-yl]methyl]phenyl]phenyl]-2H-tetrazole
SMILESCOc1nc(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)n(CCC(C)C)n1
InChIInChI=1S/C22H25N7O/c1-15(2)12-13-29-20(23-22(26-29)30-3)14-16-8-10-17(11-9-16)18-6-4-5-7-19(18)21-24-27-28-25-21/h4-11,15H,12-14H2,1-3H3,(H,24,25,27,28)
InChIKeyJOFFHFKEMFVVTD-UHFFFAOYSA-N
MW403.49 g/mol
LogP3.77
Rot. Bonds8

About 5-[2-[4-[[5-methoxy-2-(3-methylbutyl)-1,2,4-triazol-3-yl]methyl]phenyl]phenyl]-2H-tetrazole

5-[2-[4-[[5-methoxy-2-(3-methylbutyl)-1,2,4-triazol-3-yl]methyl]phenyl]phenyl]-2H-tetrazole (PubChem CID 19750623) has the molecular formula C22H25N7O and a molecular weight of 403.49 g/mol. Its IUPAC name is 5-[2-[4-[[5-methoxy-2-(3-methylbutyl)-1,2,4-triazol-3-yl]methyl]phenyl]phenyl]-2H-tetrazole.

Molecular Properties

Compound Name5-[2-[4-[[5-methoxy-2-(3-methylbutyl)-1,2,4-triazol-3-yl]methyl]phenyl]phenyl]-2H-tetrazole
PubChem CID19750623
Molecular FormulaC22H25N7O
Molecular Weight403.49 g/mol
Exact Mass403.21
IUPAC Name5-[2-[4-[[5-methoxy-2-(3-methylbutyl)-1,2,4-triazol-3-yl]methyl]phenyl]phenyl]-2H-tetrazole
SMILESCOc1nc(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)n(CCC(C)C)n1
InChIInChI=1S/C22H25N7O/c1-15(2)12-13-29-20(23-22(26-29)30-3)14-16-8-10-17(11-9-16)18-6-4-5-7-19(18)21-24-27-28-25-21/h4-11,15H,12-14H2,1-3H3,(H,24,25,27,28)
InChIKeyJOFFHFKEMFVVTD-UHFFFAOYSA-N
XLogP3.77
TPSA94.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.49
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-[2-[4-[[5-methoxy-2-(3-methylbutyl)-1,2,4-triazol-3-yl]methyl]phenyl]phenyl]-2H-tetrazole with MolForge

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Related Compounds

5-[2-[4-[(5-propoxy-2-propyl-1,2,4-triazol-3-yl)methyl]phenyl]phenyl]-2H-tetrazole
CID 19750479
5-[2-[4-[(5-butyl-3-methoxy-1,2,4-triazol-1-yl)methyl]phenyl]phenyl]-2H-tetrazole
CID 19903963
5-[2-[4-[[5-[(E)-but-2-enyl]-3-methoxy-1,2,4-triazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole
CID 19903639
5-[2-[4-[[5-(3-methylbutyl)-3-propoxy-1,2,4-triazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole
CID 19903602
5-[2-[4-[[5-[(E)-but-1-enyl]-3-methoxy-1,2,4-triazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole
CID 19903685
1-propyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazole-3-carbothialdehyde
CID 19750419
5-[2-[4-[(5-ethyl-2-hexyl-1,2,4-triazol-3-yl)methyl]phenyl]phenyl]-2H-tetrazole
CID 19750559
5-[2-[4-[(2-butan-2-yl-5-propoxy-1,2,4-triazol-3-yl)methyl]phenyl]phenyl]-2H-tetrazole
CID 19750495
5-[2-[4-[[5-(1,1-dimethoxypentyl)-2-propyl-1,2,4-triazol-3-yl]methyl]phenyl]phenyl]-2H-tetrazole
CID 19750681
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-[2-[4-[[5-(1,1-difluoropropyl)-2-hexyl-1,2,4-triazol-3-yl]methyl]phenyl]phenyl]-2H-tetrazole
CID 19750068
5-[2-[4-[[5-(1,1-dipropoxypropyl)-2-propyl-1,2,4-triazol-3-yl]methyl]phenyl]phenyl]-2H-tetrazole
CID 67917530

Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-[[5-methoxy-2-(3-methylbutyl)-1,2,4-triazol-3-yl]methyl]phenyl]phenyl]-2H-tetrazole?
The IUPAC name of 5-[2-[4-[[5-methoxy-2-(3-methylbutyl)-1,2,4-triazol-3-yl]methyl]phenyl]phenyl]-2H-tetrazole (CID 19750623) is 5-[2-[4-[[5-methoxy-2-(3-methylbutyl)-1,2,4-triazol-3-yl]methyl]phenyl]phenyl]-2H-tetrazole.
What is the SMILES notation for 5-[2-[4-[[5-methoxy-2-(3-methylbutyl)-1,2,4-triazol-3-yl]methyl]phenyl]phenyl]-2H-tetrazole?
The canonical SMILES for 5-[2-[4-[[5-methoxy-2-(3-methylbutyl)-1,2,4-triazol-3-yl]methyl]phenyl]phenyl]-2H-tetrazole is COc1nc(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)n(CCC(C)C)n1.
What is the InChIKey of 5-[2-[4-[[5-methoxy-2-(3-methylbutyl)-1,2,4-triazol-3-yl]methyl]phenyl]phenyl]-2H-tetrazole?
The InChIKey is JOFFHFKEMFVVTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N7O/c1-15(2)12-13-29-20(23-22(26-29)30-3)14-16-8-10-17(11-9-16)18-6-4-5-7-19(18)21-24-27-28-25-21/h4-11,15H,12-14H2,1-3H3,(H,24,25,27,28).
What are the key properties of 5-[2-[4-[[5-methoxy-2-(3-methylbutyl)-1,2,4-triazol-3-yl]methyl]phenyl]phenyl]-2H-tetrazole?
5-[2-[4-[[5-methoxy-2-(3-methylbutyl)-1,2,4-triazol-3-yl]methyl]phenyl]phenyl]-2H-tetrazole has a molecular weight of 403.49 g/mol, XLogP of 3.77, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-[[5-methoxy-2-(3-methylbutyl)-1,2,4-triazol-3-yl]methyl]phenyl]phenyl]-2H-tetrazole is sourced from PubChem (CID 19750623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).