5-[1-[4-[[3,5-bis(2-methylpropyl)-1,2,4-triazol-1-yl]methyl]phenyl]-3-bromopyrrol-2-yl]-2H-tetrazole

C22H27BrN8 — CID 18995000

IUPAC5-[1-[4-[[3,5-bis(2-methylpropyl)-1,2,4-triazol-1-yl]methyl]phenyl]-3-bromopyrrol-2-yl]-2H-tetrazole
SMILESCC(C)Cc1nc(CC(C)C)n(Cc2ccc(-n3ccc(Br)c3-c3nn[nH]n3)cc2)n1
InChIInChI=1S/C22H27BrN8/c1-14(2)11-19-24-20(12-15(3)4)31(27-19)13-16-5-7-17(8-6-16)30-10-9-18(23)21(30)22-25-28-29-26-22/h5-10,14-15H,11-13H2,1-4H3,(H,25,26,28,29)
InChIKeyYQDAUMJGVORSOX-UHFFFAOYSA-N
MW483.42 g/mol
LogP4.46
Rot. Bonds8

About 5-[1-[4-[[3,5-bis(2-methylpropyl)-1,2,4-triazol-1-yl]methyl]phenyl]-3-bromopyrrol-2-yl]-2H-tetrazole

5-[1-[4-[[3,5-bis(2-methylpropyl)-1,2,4-triazol-1-yl]methyl]phenyl]-3-bromopyrrol-2-yl]-2H-tetrazole (PubChem CID 18995000) has the molecular formula C22H27BrN8 and a molecular weight of 483.42 g/mol. Its IUPAC name is 5-[1-[4-[[3,5-bis(2-methylpropyl)-1,2,4-triazol-1-yl]methyl]phenyl]-3-bromopyrrol-2-yl]-2H-tetrazole.

Molecular Properties

Compound Name5-[1-[4-[[3,5-bis(2-methylpropyl)-1,2,4-triazol-1-yl]methyl]phenyl]-3-bromopyrrol-2-yl]-2H-tetrazole
PubChem CID18995000
Molecular FormulaC22H27BrN8
Molecular Weight483.42 g/mol
Exact Mass482.15
IUPAC Name5-[1-[4-[[3,5-bis(2-methylpropyl)-1,2,4-triazol-1-yl]methyl]phenyl]-3-bromopyrrol-2-yl]-2H-tetrazole
SMILESCC(C)Cc1nc(CC(C)C)n(Cc2ccc(-n3ccc(Br)c3-c3nn[nH]n3)cc2)n1
InChIInChI=1S/C22H27BrN8/c1-14(2)11-19-24-20(12-15(3)4)31(27-19)13-16-5-7-17(8-6-16)30-10-9-18(23)21(30)22-25-28-29-26-22/h5-10,14-15H,11-13H2,1-4H3,(H,25,26,28,29)
InChIKeyYQDAUMJGVORSOX-UHFFFAOYSA-N
XLogP4.46
TPSA90.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.42
LogP ≤ 54.46
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-[1-[4-[[3,5-bis(2-methylpropyl)-1,2,4-triazol-1-yl]methyl]phenyl]-5-pentylpyrrol-2-yl]-2H-tetrazole
CID 18995170
5-[1-[4-[(3,5-dipropyl-1,2,4-triazol-1-yl)methyl]phenyl]-3-fluoropyrrol-2-yl]-2H-tetrazole
CID 18994818
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
4-[4-[[3-(2-methylpropyl)-5-propyl-1,2,4-triazol-1-yl]methyl]phenyl]-3-(2H-tetrazol-5-yl)pyridine
CID 19976414
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-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
1-[4-[(3-butan-2-yl-5-butyl-1,2,4-triazol-1-yl)methyl]phenyl]-2-(2H-tetrazol-5-yl)pyrrole-3-carbonitrile
CID 18994814
5-[[3-(2-methylpropyl)-5-pentyl-1,2,4-triazol-1-yl]methyl]-2-[2-(2H-tetrazol-5-yl)phenyl]pyridine
CID 19976873
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-[(5-butyl-3-chloro-1,2,4-triazol-1-yl)methyl]phenyl]-3-(trifluoromethyl)pyrrol-2-yl]-2H-tetrazole
CID 18994898

Frequently Asked Questions

What is the IUPAC name of 5-[1-[4-[[3,5-bis(2-methylpropyl)-1,2,4-triazol-1-yl]methyl]phenyl]-3-bromopyrrol-2-yl]-2H-tetrazole?
The IUPAC name of 5-[1-[4-[[3,5-bis(2-methylpropyl)-1,2,4-triazol-1-yl]methyl]phenyl]-3-bromopyrrol-2-yl]-2H-tetrazole (CID 18995000) is 5-[1-[4-[[3,5-bis(2-methylpropyl)-1,2,4-triazol-1-yl]methyl]phenyl]-3-bromopyrrol-2-yl]-2H-tetrazole.
What is the SMILES notation for 5-[1-[4-[[3,5-bis(2-methylpropyl)-1,2,4-triazol-1-yl]methyl]phenyl]-3-bromopyrrol-2-yl]-2H-tetrazole?
The canonical SMILES for 5-[1-[4-[[3,5-bis(2-methylpropyl)-1,2,4-triazol-1-yl]methyl]phenyl]-3-bromopyrrol-2-yl]-2H-tetrazole is CC(C)Cc1nc(CC(C)C)n(Cc2ccc(-n3ccc(Br)c3-c3nn[nH]n3)cc2)n1.
What is the InChIKey of 5-[1-[4-[[3,5-bis(2-methylpropyl)-1,2,4-triazol-1-yl]methyl]phenyl]-3-bromopyrrol-2-yl]-2H-tetrazole?
The InChIKey is YQDAUMJGVORSOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27BrN8/c1-14(2)11-19-24-20(12-15(3)4)31(27-19)13-16-5-7-17(8-6-16)30-10-9-18(23)21(30)22-25-28-29-26-22/h5-10,14-15H,11-13H2,1-4H3,(H,25,26,28,29).
What are the key properties of 5-[1-[4-[[3,5-bis(2-methylpropyl)-1,2,4-triazol-1-yl]methyl]phenyl]-3-bromopyrrol-2-yl]-2H-tetrazole?
5-[1-[4-[[3,5-bis(2-methylpropyl)-1,2,4-triazol-1-yl]methyl]phenyl]-3-bromopyrrol-2-yl]-2H-tetrazole has a molecular weight of 483.42 g/mol, XLogP of 4.46, 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-bis(2-methylpropyl)-1,2,4-triazol-1-yl]methyl]phenyl]-3-bromopyrrol-2-yl]-2H-tetrazole is sourced from PubChem (CID 18995000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).