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

C20H23FN8 — CID 18994818

IUPAC5-[1-[4-[(3,5-dipropyl-1,2,4-triazol-1-yl)methyl]phenyl]-3-fluoropyrrol-2-yl]-2H-tetrazole
SMILESCCCc1nc(CCC)n(Cc2ccc(-n3ccc(F)c3-c3nn[nH]n3)cc2)n1
InChIInChI=1S/C20H23FN8/c1-3-5-17-22-18(6-4-2)29(25-17)13-14-7-9-15(10-8-14)28-12-11-16(21)19(28)20-23-26-27-24-20/h7-12H,3-6,13H2,1-2H3,(H,23,24,26,27)
InChIKeyDCIONYCQXWIHFK-UHFFFAOYSA-N
MW394.46 g/mol
LogP3.34
Rot. Bonds8

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

5-[1-[4-[(3,5-dipropyl-1,2,4-triazol-1-yl)methyl]phenyl]-3-fluoropyrrol-2-yl]-2H-tetrazole (PubChem CID 18994818) has the molecular formula C20H23FN8 and a molecular weight of 394.46 g/mol. Its IUPAC name is 5-[1-[4-[(3,5-dipropyl-1,2,4-triazol-1-yl)methyl]phenyl]-3-fluoropyrrol-2-yl]-2H-tetrazole.

Molecular Properties

Compound Name5-[1-[4-[(3,5-dipropyl-1,2,4-triazol-1-yl)methyl]phenyl]-3-fluoropyrrol-2-yl]-2H-tetrazole
PubChem CID18994818
Molecular FormulaC20H23FN8
Molecular Weight394.46 g/mol
Exact Mass394.20
IUPAC Name5-[1-[4-[(3,5-dipropyl-1,2,4-triazol-1-yl)methyl]phenyl]-3-fluoropyrrol-2-yl]-2H-tetrazole
SMILESCCCc1nc(CCC)n(Cc2ccc(-n3ccc(F)c3-c3nn[nH]n3)cc2)n1
InChIInChI=1S/C20H23FN8/c1-3-5-17-22-18(6-4-2)29(25-17)13-14-7-9-15(10-8-14)28-12-11-16(21)19(28)20-23-26-27-24-20/h7-12H,3-6,13H2,1-2H3,(H,23,24,26,27)
InChIKeyDCIONYCQXWIHFK-UHFFFAOYSA-N
XLogP3.34
TPSA90.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.46
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-[1-[4-[(3,5-dipropyl-1,2,4-triazol-1-yl)methyl]phenyl]-3-propan-2-ylpyrrol-2-yl]-2H-tetrazole
CID 18994993
5-[3-tert-butyl-1-[4-[(5-butyl-3-propyl-1,2,4-triazol-1-yl)methyl]phenyl]pyrrol-2-yl]-2H-tetrazole
CID 18994852
5-[1-[4-[(5-butan-2-yl-3-butyl-1,2,4-triazol-1-yl)methyl]phenyl]-3-fluoropyrrol-2-yl]-2H-tetrazole
CID 18995173
5-[1-[4-[(3,5-dipropyl-1,2,4-triazol-1-yl)methyl]phenyl]pyrrol-3-yl]-2H-tetrazole
CID 19804396
5-[3-tert-butyl-1-[4-[[5-butyl-3-(2-phenylethyl)-1,2,4-triazol-1-yl]methyl]phenyl]pyrrol-2-yl]-2H-tetrazole
CID 19804420
5-[1-[4-[(5-butyl-3-propyl-1,2,4-triazol-1-yl)methyl]phenyl]-3,5-dimethylpyrrol-2-yl]-2H-tetrazole
CID 18995178
5-[1-[4-[[5-butyl-3-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]phenyl]-3-chloropyrrol-2-yl]-2H-tetrazole
CID 18994753
5-[1-[4-[[3,5-bis(2-methylpropyl)-1,2,4-triazol-1-yl]methyl]phenyl]-3-bromopyrrol-2-yl]-2H-tetrazole
CID 18995000
5-[1-[4-[(5-butyl-3-chloro-1,2,4-triazol-1-yl)methyl]phenyl]-3-(trifluoromethyl)pyrrol-2-yl]-2H-tetrazole
CID 18994898
5-[1-[4-[(5-butyl-3-propyl-1,2,4-triazol-1-yl)methyl]phenyl]-5-methylpyrrol-2-yl]-2H-tetrazole
CID 18994678
5-[1-[4-[(3,5-dibutyl-1,2,4-triazol-1-yl)methyl]phenyl]-3,5-bis(trifluoromethyl)pyrrol-2-yl]-2H-tetrazole
CID 18994797
5-[(3,5-dipropyl-1,2,4-triazol-1-yl)methyl]-2-[2-(2H-tetrazol-5-yl)phenyl]pyridine
CID 19976574

Frequently Asked Questions

What is the IUPAC name of 5-[1-[4-[(3,5-dipropyl-1,2,4-triazol-1-yl)methyl]phenyl]-3-fluoropyrrol-2-yl]-2H-tetrazole?
The IUPAC name of 5-[1-[4-[(3,5-dipropyl-1,2,4-triazol-1-yl)methyl]phenyl]-3-fluoropyrrol-2-yl]-2H-tetrazole (CID 18994818) is 5-[1-[4-[(3,5-dipropyl-1,2,4-triazol-1-yl)methyl]phenyl]-3-fluoropyrrol-2-yl]-2H-tetrazole.
What is the SMILES notation for 5-[1-[4-[(3,5-dipropyl-1,2,4-triazol-1-yl)methyl]phenyl]-3-fluoropyrrol-2-yl]-2H-tetrazole?
The canonical SMILES for 5-[1-[4-[(3,5-dipropyl-1,2,4-triazol-1-yl)methyl]phenyl]-3-fluoropyrrol-2-yl]-2H-tetrazole is CCCc1nc(CCC)n(Cc2ccc(-n3ccc(F)c3-c3nn[nH]n3)cc2)n1.
What is the InChIKey of 5-[1-[4-[(3,5-dipropyl-1,2,4-triazol-1-yl)methyl]phenyl]-3-fluoropyrrol-2-yl]-2H-tetrazole?
The InChIKey is DCIONYCQXWIHFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN8/c1-3-5-17-22-18(6-4-2)29(25-17)13-14-7-9-15(10-8-14)28-12-11-16(21)19(28)20-23-26-27-24-20/h7-12H,3-6,13H2,1-2H3,(H,23,24,26,27).
What are the key properties of 5-[1-[4-[(3,5-dipropyl-1,2,4-triazol-1-yl)methyl]phenyl]-3-fluoropyrrol-2-yl]-2H-tetrazole?
5-[1-[4-[(3,5-dipropyl-1,2,4-triazol-1-yl)methyl]phenyl]-3-fluoropyrrol-2-yl]-2H-tetrazole has a molecular weight of 394.46 g/mol, XLogP of 3.34, 8 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-dipropyl-1,2,4-triazol-1-yl)methyl]phenyl]-3-fluoropyrrol-2-yl]-2H-tetrazole is sourced from PubChem (CID 18994818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).