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

C22H28N8 — CID 10408951

IUPAC5-[1-[4-[(3,5-dibutyl-1,2,4-triazol-1-yl)methyl]phenyl]pyrrol-2-yl]-2H-tetrazole
SMILESCCCCc1nc(CCCC)n(Cc2ccc(-n3cccc3-c3nn[nH]n3)cc2)n1
InChIInChI=1S/C22H28N8/c1-3-5-9-20-23-21(10-6-4-2)30(26-20)16-17-11-13-18(14-12-17)29-15-7-8-19(29)22-24-27-28-25-22/h7-8,11-15H,3-6,9-10,16H2,1-2H3,(H,24,25,27,28)
InChIKeyCJPSMBLYVBCGDL-UHFFFAOYSA-N
MW404.52 g/mol
LogP3.98
Rot. Bonds10

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

5-[1-[4-[(3,5-dibutyl-1,2,4-triazol-1-yl)methyl]phenyl]pyrrol-2-yl]-2H-tetrazole (PubChem CID 10408951) has the molecular formula C22H28N8 and a molecular weight of 404.52 g/mol. Its IUPAC name is 5-[1-[4-[(3,5-dibutyl-1,2,4-triazol-1-yl)methyl]phenyl]pyrrol-2-yl]-2H-tetrazole.

Molecular Properties

Compound Name5-[1-[4-[(3,5-dibutyl-1,2,4-triazol-1-yl)methyl]phenyl]pyrrol-2-yl]-2H-tetrazole
PubChem CID10408951
Molecular FormulaC22H28N8
Molecular Weight404.52 g/mol
Exact Mass404.24
IUPAC Name5-[1-[4-[(3,5-dibutyl-1,2,4-triazol-1-yl)methyl]phenyl]pyrrol-2-yl]-2H-tetrazole
SMILESCCCCc1nc(CCCC)n(Cc2ccc(-n3cccc3-c3nn[nH]n3)cc2)n1
InChIInChI=1S/C22H28N8/c1-3-5-9-20-23-21(10-6-4-2)30(26-20)16-17-11-13-18(14-12-17)29-15-7-8-19(29)22-24-27-28-25-22/h7-8,11-15H,3-6,9-10,16H2,1-2H3,(H,24,25,27,28)
InChIKeyCJPSMBLYVBCGDL-UHFFFAOYSA-N
XLogP3.98
TPSA90.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.52
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[1-[4-[(3,5-dibutyl-1,2,4-triazol-1-yl)methyl]phenyl]pyrrol-2-yl]-2H-tetrazole?
The IUPAC name of 5-[1-[4-[(3,5-dibutyl-1,2,4-triazol-1-yl)methyl]phenyl]pyrrol-2-yl]-2H-tetrazole (CID 10408951) is 5-[1-[4-[(3,5-dibutyl-1,2,4-triazol-1-yl)methyl]phenyl]pyrrol-2-yl]-2H-tetrazole.
What is the SMILES notation for 5-[1-[4-[(3,5-dibutyl-1,2,4-triazol-1-yl)methyl]phenyl]pyrrol-2-yl]-2H-tetrazole?
The canonical SMILES for 5-[1-[4-[(3,5-dibutyl-1,2,4-triazol-1-yl)methyl]phenyl]pyrrol-2-yl]-2H-tetrazole is CCCCc1nc(CCCC)n(Cc2ccc(-n3cccc3-c3nn[nH]n3)cc2)n1.
What is the InChIKey of 5-[1-[4-[(3,5-dibutyl-1,2,4-triazol-1-yl)methyl]phenyl]pyrrol-2-yl]-2H-tetrazole?
The InChIKey is CJPSMBLYVBCGDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N8/c1-3-5-9-20-23-21(10-6-4-2)30(26-20)16-17-11-13-18(14-12-17)29-15-7-8-19(29)22-24-27-28-25-22/h7-8,11-15H,3-6,9-10,16H2,1-2H3,(H,24,25,27,28).
What are the key properties of 5-[1-[4-[(3,5-dibutyl-1,2,4-triazol-1-yl)methyl]phenyl]pyrrol-2-yl]-2H-tetrazole?
5-[1-[4-[(3,5-dibutyl-1,2,4-triazol-1-yl)methyl]phenyl]pyrrol-2-yl]-2H-tetrazole has a molecular weight of 404.52 g/mol, XLogP of 3.98, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[4-[(3,5-dibutyl-1,2,4-triazol-1-yl)methyl]phenyl]pyrrol-2-yl]-2H-tetrazole is sourced from PubChem (CID 10408951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).