5-[2-[4-[[3,5-di(propan-2-yloxy)-1,2,4-triazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole

C22H25N7O2 — CID 19903871

IUPAC5-[2-[4-[[3,5-di(propan-2-yloxy)-1,2,4-triazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole
SMILESCC(C)Oc1nc(OC(C)C)n(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)n1
InChIInChI=1S/C22H25N7O2/c1-14(2)30-21-23-22(31-15(3)4)29(26-21)13-16-9-11-17(12-10-16)18-7-5-6-8-19(18)20-24-27-28-25-20/h5-12,14-15H,13H2,1-4H3,(H,24,25,27,28)
InChIKeyJJYQSRLHNAQRMZ-UHFFFAOYSA-N
MW419.49 g/mol
LogP3.75
Rot. Bonds8

About 5-[2-[4-[[3,5-di(propan-2-yloxy)-1,2,4-triazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole

5-[2-[4-[[3,5-di(propan-2-yloxy)-1,2,4-triazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole (PubChem CID 19903871) has the molecular formula C22H25N7O2 and a molecular weight of 419.49 g/mol. Its IUPAC name is 5-[2-[4-[[3,5-di(propan-2-yloxy)-1,2,4-triazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole.

Molecular Properties

Compound Name5-[2-[4-[[3,5-di(propan-2-yloxy)-1,2,4-triazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole
PubChem CID19903871
Molecular FormulaC22H25N7O2
Molecular Weight419.49 g/mol
Exact Mass419.21
IUPAC Name5-[2-[4-[[3,5-di(propan-2-yloxy)-1,2,4-triazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole
SMILESCC(C)Oc1nc(OC(C)C)n(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)n1
InChIInChI=1S/C22H25N7O2/c1-14(2)30-21-23-22(31-15(3)4)29(26-21)13-16-9-11-17(12-10-16)18-7-5-6-8-19(18)20-24-27-28-25-20/h5-12,14-15H,13H2,1-4H3,(H,24,25,27,28)
InChIKeyJJYQSRLHNAQRMZ-UHFFFAOYSA-N
XLogP3.75
TPSA103.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.49
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

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-butyl-3-methoxy-1,2,4-triazol-1-yl)methyl]phenyl]phenyl]-2H-tetrazole
CID 19903963
5-[2-[4-[(3-propan-2-yl-5-propyl-1,2,4-triazol-1-yl)methyl]phenyl]phenyl]-2H-tetrazole
CID 19903677
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-[(E)-but-1-enyl]-3-methoxy-1,2,4-triazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole
CID 19903685
[5-(2-methylpropyl)-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]-phenylmethanone
CID 19903689
5-[2-[4-[[5-methoxy-2-(3-methylbutyl)-1,2,4-triazol-3-yl]methyl]phenyl]phenyl]-2H-tetrazole
CID 19750623
1-[5-(2-methylpropyl)-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]-2-phenylethanone
CID 19903830
4-[2-[5-propan-2-yl-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]ethyl]aniline
CID 54509546
5-[2-[4-[(3-tert-butyl-5-propyl-1,2,4-triazol-1-yl)methyl]phenyl]phenyl]-2H-tetrazole
CID 19903434
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
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

Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-[[3,5-di(propan-2-yloxy)-1,2,4-triazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole?
The IUPAC name of 5-[2-[4-[[3,5-di(propan-2-yloxy)-1,2,4-triazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole (CID 19903871) is 5-[2-[4-[[3,5-di(propan-2-yloxy)-1,2,4-triazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole.
What is the SMILES notation for 5-[2-[4-[[3,5-di(propan-2-yloxy)-1,2,4-triazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole?
The canonical SMILES for 5-[2-[4-[[3,5-di(propan-2-yloxy)-1,2,4-triazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole is CC(C)Oc1nc(OC(C)C)n(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)n1.
What is the InChIKey of 5-[2-[4-[[3,5-di(propan-2-yloxy)-1,2,4-triazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole?
The InChIKey is JJYQSRLHNAQRMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N7O2/c1-14(2)30-21-23-22(31-15(3)4)29(26-21)13-16-9-11-17(12-10-16)18-7-5-6-8-19(18)20-24-27-28-25-20/h5-12,14-15H,13H2,1-4H3,(H,24,25,27,28).
What are the key properties of 5-[2-[4-[[3,5-di(propan-2-yloxy)-1,2,4-triazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole?
5-[2-[4-[[3,5-di(propan-2-yloxy)-1,2,4-triazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole has a molecular weight of 419.49 g/mol, XLogP of 3.75, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-[[3,5-di(propan-2-yloxy)-1,2,4-triazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole is sourced from PubChem (CID 19903871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).