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

C22H25N7O — CID 19750479

IUPAC5-[2-[4-[(5-propoxy-2-propyl-1,2,4-triazol-3-yl)methyl]phenyl]phenyl]-2H-tetrazole
SMILESCCCOc1nc(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)n(CCC)n1
InChIInChI=1S/C22H25N7O/c1-3-13-29-20(23-22(26-29)30-14-4-2)15-16-9-11-17(12-10-16)18-7-5-6-8-19(18)21-24-27-28-25-21/h5-12H,3-4,13-15H2,1-2H3,(H,24,25,27,28)
InChIKeyZJAQZHGQXGMOTD-UHFFFAOYSA-N
MW403.49 g/mol
LogP3.91
Rot. Bonds9

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

5-[2-[4-[(5-propoxy-2-propyl-1,2,4-triazol-3-yl)methyl]phenyl]phenyl]-2H-tetrazole (PubChem CID 19750479) has the molecular formula C22H25N7O and a molecular weight of 403.49 g/mol. Its IUPAC name is 5-[2-[4-[(5-propoxy-2-propyl-1,2,4-triazol-3-yl)methyl]phenyl]phenyl]-2H-tetrazole.

Molecular Properties

Compound Name5-[2-[4-[(5-propoxy-2-propyl-1,2,4-triazol-3-yl)methyl]phenyl]phenyl]-2H-tetrazole
PubChem CID19750479
Molecular FormulaC22H25N7O
Molecular Weight403.49 g/mol
Exact Mass403.21
IUPAC Name5-[2-[4-[(5-propoxy-2-propyl-1,2,4-triazol-3-yl)methyl]phenyl]phenyl]-2H-tetrazole
SMILESCCCOc1nc(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)n(CCC)n1
InChIInChI=1S/C22H25N7O/c1-3-13-29-20(23-22(26-29)30-14-4-2)15-16-9-11-17(12-10-16)18-7-5-6-8-19(18)21-24-27-28-25-21/h5-12H,3-4,13-15H2,1-2H3,(H,24,25,27,28)
InChIKeyZJAQZHGQXGMOTD-UHFFFAOYSA-N
XLogP3.91
TPSA94.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.49
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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-dipropoxypropyl)-2-propyl-1,2,4-triazol-3-yl]methyl]phenyl]phenyl]-2H-tetrazole
CID 67917530
1-propyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazole-3-carbothialdehyde
CID 19750419
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-methoxy-2-(3-methylbutyl)-1,2,4-triazol-3-yl]methyl]phenyl]phenyl]-2H-tetrazole
CID 19750623
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-[(5-ethyl-2-hexyl-1,2,4-triazol-3-yl)methyl]phenyl]phenyl]-2H-tetrazole
CID 19750559
5-[2-[4-[[5-[1,1-di(propan-2-yloxy)ethyl]-2-propyl-1,2,4-triazol-3-yl]methyl]phenyl]phenyl]-2H-tetrazole;5-[2-[4-[[5-[1,1-di(propan-2-yloxy)propyl]-2-propyl-1,2,4-triazol-3-yl]methyl]phenyl]phenyl]-2H-tetrazole
CID 88508215
3-[4-[(2,5-dipropyl-1,2,4-triazol-3-yl)methyl]phenyl]-2-(2H-tetrazol-5-yl)pyridine
CID 18700558
5-[2-[4-[[5-(1,1-difluoropropyl)-2-hexyl-1,2,4-triazol-3-yl]methyl]phenyl]phenyl]-2H-tetrazole
CID 19750068
2-[(2,5-dipropyl-1,2,4-triazol-3-yl)methyl]-5-[2-(2H-tetrazol-5-yl)phenyl]pyridine
CID 18701303
5-[2-[4-[(5-butyl-3-methoxy-1,2,4-triazol-1-yl)methyl]phenyl]phenyl]-2H-tetrazole
CID 19903963

Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-[(5-propoxy-2-propyl-1,2,4-triazol-3-yl)methyl]phenyl]phenyl]-2H-tetrazole?
The IUPAC name of 5-[2-[4-[(5-propoxy-2-propyl-1,2,4-triazol-3-yl)methyl]phenyl]phenyl]-2H-tetrazole (CID 19750479) is 5-[2-[4-[(5-propoxy-2-propyl-1,2,4-triazol-3-yl)methyl]phenyl]phenyl]-2H-tetrazole.
What is the SMILES notation for 5-[2-[4-[(5-propoxy-2-propyl-1,2,4-triazol-3-yl)methyl]phenyl]phenyl]-2H-tetrazole?
The canonical SMILES for 5-[2-[4-[(5-propoxy-2-propyl-1,2,4-triazol-3-yl)methyl]phenyl]phenyl]-2H-tetrazole is CCCOc1nc(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)n(CCC)n1.
What is the InChIKey of 5-[2-[4-[(5-propoxy-2-propyl-1,2,4-triazol-3-yl)methyl]phenyl]phenyl]-2H-tetrazole?
The InChIKey is ZJAQZHGQXGMOTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N7O/c1-3-13-29-20(23-22(26-29)30-14-4-2)15-16-9-11-17(12-10-16)18-7-5-6-8-19(18)21-24-27-28-25-21/h5-12H,3-4,13-15H2,1-2H3,(H,24,25,27,28).
What are the key properties of 5-[2-[4-[(5-propoxy-2-propyl-1,2,4-triazol-3-yl)methyl]phenyl]phenyl]-2H-tetrazole?
5-[2-[4-[(5-propoxy-2-propyl-1,2,4-triazol-3-yl)methyl]phenyl]phenyl]-2H-tetrazole has a molecular weight of 403.49 g/mol, XLogP of 3.91, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-[(5-propoxy-2-propyl-1,2,4-triazol-3-yl)methyl]phenyl]phenyl]-2H-tetrazole is sourced from PubChem (CID 19750479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).