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

C22H28N8 — CID 10363869

IUPAC5-[1-[4-[(3,5-dibutyl-1,2,4-triazol-1-yl)methyl]phenyl]pyrrol-3-yl]-2H-tetrazole
SMILESCCCCc1nc(CCCC)n(Cc2ccc(-n3ccc(-c4nn[nH]n4)c3)cc2)n1
InChIInChI=1S/C22H28N8/c1-3-5-7-20-23-21(8-6-4-2)30(26-20)15-17-9-11-19(12-10-17)29-14-13-18(16-29)22-24-27-28-25-22/h9-14,16H,3-8,15H2,1-2H3,(H,24,25,27,28)
InChIKeyVWUKLMGXDYHBSN-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-3-yl]-2H-tetrazole

5-[1-[4-[(3,5-dibutyl-1,2,4-triazol-1-yl)methyl]phenyl]pyrrol-3-yl]-2H-tetrazole (PubChem CID 10363869) 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-3-yl]-2H-tetrazole.

Molecular Properties

Compound Name5-[1-[4-[(3,5-dibutyl-1,2,4-triazol-1-yl)methyl]phenyl]pyrrol-3-yl]-2H-tetrazole
PubChem CID10363869
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-3-yl]-2H-tetrazole
SMILESCCCCc1nc(CCCC)n(Cc2ccc(-n3ccc(-c4nn[nH]n4)c3)cc2)n1
InChIInChI=1S/C22H28N8/c1-3-5-7-20-23-21(8-6-4-2)30(26-20)15-17-9-11-19(12-10-17)29-14-13-18(16-29)22-24-27-28-25-22/h9-14,16H,3-8,15H2,1-2H3,(H,24,25,27,28)
InChIKeyVWUKLMGXDYHBSN-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

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

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Related Compounds

Forasartan
CID 132706
Triazole
CID 2764127
2-(3,5-Dibutyl-[1,2,4]triazol-1-ylmethyl)-5-[2-(1H-tetrazol-5-yl)-phenyl]-pyridine
CID 9888159
5-[3,5-dichloro-1-[4-[(3,5-dibutyl-1,2,4-triazol-1-yl)methyl]phenyl]pyrrol-2-yl]-2H-tetrazole
CID 10050519
5-[1-[4-[(3,5-dibutyl-1,2,4-triazol-1-yl)methyl]phenyl]-4-nitropyrrol-2-yl]-2H-tetrazole
CID 10072403
5-[1-[4-[(3,5-dibutyl-1,2,4-triazol-1-yl)methyl]phenyl]-5-fluoropyrrol-2-yl]-2H-tetrazole
CID 10320063
5-[1-[4-[(3,5-dibutyl-1,2,4-triazol-1-yl)methyl]phenyl]pyrrol-2-yl]-2H-tetrazole
CID 10408951
5-[1-[4-[(3,5-Dibutyl-1H-1,2,4-triazol-1-yl)methyl]phenyl]-5-(trifluoromethyl)-1H-pyrrol-2-yl]-1H-tetrazole
CID 10457516
2-[4-[5-Methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pyridine
CID 11461755
4-[4-(3,5-Dibutyl-[1,2,4]triazol-1-ylmethyl)-phenyl]-3-(1H-tetrazol-5-yl)-pyridine
CID 19976317
2-[4-(3,5-Dibutyl-[1,2,4]triazol-1-ylmethyl)-phenyl]-3-(1H-tetrazol-5-yl)-pyridine
CID 19976416
3-[4-(3,5-Dibutyl-[1,2,4]triazol-1-ylmethyl)-phenyl]-2-(1H-tetrazol-5-yl)-pyridine
CID 19976676

Frequently Asked Questions

What is the IUPAC name of 5-[1-[4-[(3,5-dibutyl-1,2,4-triazol-1-yl)methyl]phenyl]pyrrol-3-yl]-2H-tetrazole?
The IUPAC name of 5-[1-[4-[(3,5-dibutyl-1,2,4-triazol-1-yl)methyl]phenyl]pyrrol-3-yl]-2H-tetrazole (CID 10363869) is 5-[1-[4-[(3,5-dibutyl-1,2,4-triazol-1-yl)methyl]phenyl]pyrrol-3-yl]-2H-tetrazole.
What is the SMILES notation for 5-[1-[4-[(3,5-dibutyl-1,2,4-triazol-1-yl)methyl]phenyl]pyrrol-3-yl]-2H-tetrazole?
The canonical SMILES for 5-[1-[4-[(3,5-dibutyl-1,2,4-triazol-1-yl)methyl]phenyl]pyrrol-3-yl]-2H-tetrazole is CCCCc1nc(CCCC)n(Cc2ccc(-n3ccc(-c4nn[nH]n4)c3)cc2)n1.
What is the InChIKey of 5-[1-[4-[(3,5-dibutyl-1,2,4-triazol-1-yl)methyl]phenyl]pyrrol-3-yl]-2H-tetrazole?
The InChIKey is VWUKLMGXDYHBSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N8/c1-3-5-7-20-23-21(8-6-4-2)30(26-20)15-17-9-11-19(12-10-17)29-14-13-18(16-29)22-24-27-28-25-22/h9-14,16H,3-8,15H2,1-2H3,(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-3-yl]-2H-tetrazole?
5-[1-[4-[(3,5-dibutyl-1,2,4-triazol-1-yl)methyl]phenyl]pyrrol-3-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-3-yl]-2H-tetrazole is sourced from PubChem (CID 10363869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).