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

C23H27F3N8 — CID 10457516

IUPAC5-[1-[4-[(3,5-dibutyl-1,2,4-triazol-1-yl)methyl]phenyl]-5-(trifluoromethyl)pyrrol-2-yl]-2H-tetrazole
SMILESCCCCc1nc(CCCC)n(Cc2ccc(-n3c(-c4nn[nH]n4)ccc3C(F)(F)F)cc2)n1
InChIInChI=1S/C23H27F3N8/c1-3-5-7-20-27-21(8-6-4-2)33(30-20)15-16-9-11-17(12-10-16)34-18(22-28-31-32-29-22)13-14-19(34)23(24,25)26/h9-14H,3-8,15H2,1-2H3,(H,28,29,31,32)
InChIKeyZNQWCUATEOYCEQ-UHFFFAOYSA-N
MW472.52 g/mol
LogP5.00
Rot. Bonds10

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

5-[1-[4-[(3,5-dibutyl-1,2,4-triazol-1-yl)methyl]phenyl]-5-(trifluoromethyl)pyrrol-2-yl]-2H-tetrazole (PubChem CID 10457516) has the molecular formula C23H27F3N8 and a molecular weight of 472.52 g/mol. Its IUPAC name is 5-[1-[4-[(3,5-dibutyl-1,2,4-triazol-1-yl)methyl]phenyl]-5-(trifluoromethyl)pyrrol-2-yl]-2H-tetrazole.

Molecular Properties

Compound Name5-[1-[4-[(3,5-dibutyl-1,2,4-triazol-1-yl)methyl]phenyl]-5-(trifluoromethyl)pyrrol-2-yl]-2H-tetrazole
PubChem CID10457516
Molecular FormulaC23H27F3N8
Molecular Weight472.52 g/mol
Exact Mass472.23
IUPAC Name5-[1-[4-[(3,5-dibutyl-1,2,4-triazol-1-yl)methyl]phenyl]-5-(trifluoromethyl)pyrrol-2-yl]-2H-tetrazole
SMILESCCCCc1nc(CCCC)n(Cc2ccc(-n3c(-c4nn[nH]n4)ccc3C(F)(F)F)cc2)n1
InChIInChI=1S/C23H27F3N8/c1-3-5-7-20-27-21(8-6-4-2)33(30-20)15-16-9-11-17(12-10-16)34-18(22-28-31-32-29-22)13-14-19(34)23(24,25)26/h9-14H,3-8,15H2,1-2H3,(H,28,29,31,32)
InChIKeyZNQWCUATEOYCEQ-UHFFFAOYSA-N
XLogP5.00
TPSA90.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.52
LogP ≤ 55.00
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]-5-(trifluoromethyl)pyrrol-2-yl]-2H-tetrazole?
The IUPAC name of 5-[1-[4-[(3,5-dibutyl-1,2,4-triazol-1-yl)methyl]phenyl]-5-(trifluoromethyl)pyrrol-2-yl]-2H-tetrazole (CID 10457516) is 5-[1-[4-[(3,5-dibutyl-1,2,4-triazol-1-yl)methyl]phenyl]-5-(trifluoromethyl)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]-5-(trifluoromethyl)pyrrol-2-yl]-2H-tetrazole?
The canonical SMILES for 5-[1-[4-[(3,5-dibutyl-1,2,4-triazol-1-yl)methyl]phenyl]-5-(trifluoromethyl)pyrrol-2-yl]-2H-tetrazole is CCCCc1nc(CCCC)n(Cc2ccc(-n3c(-c4nn[nH]n4)ccc3C(F)(F)F)cc2)n1.
What is the InChIKey of 5-[1-[4-[(3,5-dibutyl-1,2,4-triazol-1-yl)methyl]phenyl]-5-(trifluoromethyl)pyrrol-2-yl]-2H-tetrazole?
The InChIKey is ZNQWCUATEOYCEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F3N8/c1-3-5-7-20-27-21(8-6-4-2)33(30-20)15-16-9-11-17(12-10-16)34-18(22-28-31-32-29-22)13-14-19(34)23(24,25)26/h9-14H,3-8,15H2,1-2H3,(H,28,29,31,32).
What are the key properties of 5-[1-[4-[(3,5-dibutyl-1,2,4-triazol-1-yl)methyl]phenyl]-5-(trifluoromethyl)pyrrol-2-yl]-2H-tetrazole?
5-[1-[4-[(3,5-dibutyl-1,2,4-triazol-1-yl)methyl]phenyl]-5-(trifluoromethyl)pyrrol-2-yl]-2H-tetrazole has a molecular weight of 472.52 g/mol, XLogP of 5.00, 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]-5-(trifluoromethyl)pyrrol-2-yl]-2H-tetrazole is sourced from PubChem (CID 10457516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).