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

C22H27FN8 — CID 10320063

IUPAC5-[1-[4-[(3,5-dibutyl-1,2,4-triazol-1-yl)methyl]phenyl]-5-fluoropyrrol-2-yl]-2H-tetrazole
SMILESCCCCc1nc(CCCC)n(Cc2ccc(-n3c(F)ccc3-c3nn[nH]n3)cc2)n1
InChIInChI=1S/C22H27FN8/c1-3-5-7-20-24-21(8-6-4-2)30(27-20)15-16-9-11-17(12-10-16)31-18(13-14-19(31)23)22-25-28-29-26-22/h9-14H,3-8,15H2,1-2H3,(H,25,26,28,29)
InChIKeyVDZZNCDKBGJLLO-UHFFFAOYSA-N
MW422.51 g/mol
LogP4.12
Rot. Bonds10

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

5-[1-[4-[(3,5-dibutyl-1,2,4-triazol-1-yl)methyl]phenyl]-5-fluoropyrrol-2-yl]-2H-tetrazole (PubChem CID 10320063) has the molecular formula C22H27FN8 and a molecular weight of 422.51 g/mol. Its IUPAC name is 5-[1-[4-[(3,5-dibutyl-1,2,4-triazol-1-yl)methyl]phenyl]-5-fluoropyrrol-2-yl]-2H-tetrazole.

Molecular Properties

Compound Name5-[1-[4-[(3,5-dibutyl-1,2,4-triazol-1-yl)methyl]phenyl]-5-fluoropyrrol-2-yl]-2H-tetrazole
PubChem CID10320063
Molecular FormulaC22H27FN8
Molecular Weight422.51 g/mol
Exact Mass422.23
IUPAC Name5-[1-[4-[(3,5-dibutyl-1,2,4-triazol-1-yl)methyl]phenyl]-5-fluoropyrrol-2-yl]-2H-tetrazole
SMILESCCCCc1nc(CCCC)n(Cc2ccc(-n3c(F)ccc3-c3nn[nH]n3)cc2)n1
InChIInChI=1S/C22H27FN8/c1-3-5-7-20-24-21(8-6-4-2)30(27-20)15-16-9-11-17(12-10-16)31-18(13-14-19(31)23)22-25-28-29-26-22/h9-14H,3-8,15H2,1-2H3,(H,25,26,28,29)
InChIKeyVDZZNCDKBGJLLO-UHFFFAOYSA-N
XLogP4.12
TPSA90.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 54.12
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-fluoropyrrol-2-yl]-2H-tetrazole?
The IUPAC name of 5-[1-[4-[(3,5-dibutyl-1,2,4-triazol-1-yl)methyl]phenyl]-5-fluoropyrrol-2-yl]-2H-tetrazole (CID 10320063) is 5-[1-[4-[(3,5-dibutyl-1,2,4-triazol-1-yl)methyl]phenyl]-5-fluoropyrrol-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-fluoropyrrol-2-yl]-2H-tetrazole?
The canonical SMILES for 5-[1-[4-[(3,5-dibutyl-1,2,4-triazol-1-yl)methyl]phenyl]-5-fluoropyrrol-2-yl]-2H-tetrazole is CCCCc1nc(CCCC)n(Cc2ccc(-n3c(F)ccc3-c3nn[nH]n3)cc2)n1.
What is the InChIKey of 5-[1-[4-[(3,5-dibutyl-1,2,4-triazol-1-yl)methyl]phenyl]-5-fluoropyrrol-2-yl]-2H-tetrazole?
The InChIKey is VDZZNCDKBGJLLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN8/c1-3-5-7-20-24-21(8-6-4-2)30(27-20)15-16-9-11-17(12-10-16)31-18(13-14-19(31)23)22-25-28-29-26-22/h9-14H,3-8,15H2,1-2H3,(H,25,26,28,29).
What are the key properties of 5-[1-[4-[(3,5-dibutyl-1,2,4-triazol-1-yl)methyl]phenyl]-5-fluoropyrrol-2-yl]-2H-tetrazole?
5-[1-[4-[(3,5-dibutyl-1,2,4-triazol-1-yl)methyl]phenyl]-5-fluoropyrrol-2-yl]-2H-tetrazole has a molecular weight of 422.51 g/mol, XLogP of 4.12, 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-fluoropyrrol-2-yl]-2H-tetrazole is sourced from PubChem (CID 10320063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).