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

C18H18BrClN8 — CID 18995157

IUPAC5-[5-bromo-1-[4-[(3-butyl-5-chloro-1,2,4-triazol-1-yl)methyl]phenyl]pyrrol-2-yl]-2H-tetrazole
SMILESCCCCc1nc(Cl)n(Cc2ccc(-n3c(Br)ccc3-c3nn[nH]n3)cc2)n1
InChIInChI=1S/C18H18BrClN8/c1-2-3-4-16-21-18(20)27(24-16)11-12-5-7-13(8-6-12)28-14(9-10-15(28)19)17-22-25-26-23-17/h5-10H,2-4,11H2,1H3,(H,22,23,25,26)
InChIKeyMMGCMTVGEGFLOX-UHFFFAOYSA-N
MW461.76 g/mol
LogP4.06
Rot. Bonds7

About 5-[5-bromo-1-[4-[(3-butyl-5-chloro-1,2,4-triazol-1-yl)methyl]phenyl]pyrrol-2-yl]-2H-tetrazole

5-[5-bromo-1-[4-[(3-butyl-5-chloro-1,2,4-triazol-1-yl)methyl]phenyl]pyrrol-2-yl]-2H-tetrazole (PubChem CID 18995157) has the molecular formula C18H18BrClN8 and a molecular weight of 461.76 g/mol. Its IUPAC name is 5-[5-bromo-1-[4-[(3-butyl-5-chloro-1,2,4-triazol-1-yl)methyl]phenyl]pyrrol-2-yl]-2H-tetrazole.

Molecular Properties

Compound Name5-[5-bromo-1-[4-[(3-butyl-5-chloro-1,2,4-triazol-1-yl)methyl]phenyl]pyrrol-2-yl]-2H-tetrazole
PubChem CID18995157
Molecular FormulaC18H18BrClN8
Molecular Weight461.76 g/mol
Exact Mass460.05
IUPAC Name5-[5-bromo-1-[4-[(3-butyl-5-chloro-1,2,4-triazol-1-yl)methyl]phenyl]pyrrol-2-yl]-2H-tetrazole
SMILESCCCCc1nc(Cl)n(Cc2ccc(-n3c(Br)ccc3-c3nn[nH]n3)cc2)n1
InChIInChI=1S/C18H18BrClN8/c1-2-3-4-16-21-18(20)27(24-16)11-12-5-7-13(8-6-12)28-14(9-10-15(28)19)17-22-25-26-23-17/h5-10H,2-4,11H2,1H3,(H,22,23,25,26)
InChIKeyMMGCMTVGEGFLOX-UHFFFAOYSA-N
XLogP4.06
TPSA90.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.76
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-[1-[4-[(3-butyl-5-chloro-1,2,4-triazol-1-yl)methyl]phenyl]-5-methylpyrrol-2-yl]-2H-tetrazole
CID 18995045
5-[5-tert-butyl-1-[4-[(3-butyl-5-chloro-1,2,4-triazol-1-yl)methyl]phenyl]pyrrol-2-yl]-2H-tetrazole
CID 18994879
1-[4-[(3-butyl-5-chloro-1,2,4-triazol-1-yl)methyl]phenyl]-5-(2H-tetrazol-5-yl)pyrrole-2-carbonitrile
CID 18994957
5-[5-bromo-1-[4-[[5-butyl-3-(2-phenylethyl)-1,2,4-triazol-1-yl]methyl]phenyl]pyrrol-2-yl]-2H-tetrazole
CID 18994844
5-[1-[4-[(5-butyl-3-propyl-1,2,4-triazol-1-yl)methyl]phenyl]-5-methylpyrrol-2-yl]-2H-tetrazole
CID 18994678
5-[5-bromo-1-[4-[(4,5-dibromo-2-butylimidazol-1-yl)methyl]phenyl]pyrrol-2-yl]-2H-tetrazole
CID 18426071
5-[1-[4-[(3,5-dibutyl-1,2,4-triazol-1-yl)methyl]phenyl]-5-propan-2-ylpyrrol-2-yl]-2H-tetrazole
CID 18995051
5-[1-[4-[(3-butyl-5-chloro-1,2,4-triazol-1-yl)methyl]phenyl]-3,5-dinitropyrrol-2-yl]-2H-tetrazole
CID 18995099
5-[5-chloro-1-[4-[(4,5-dibromo-2-butylimidazol-1-yl)methyl]phenyl]pyrrol-2-yl]-2H-tetrazole
CID 18425994
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-[(5-butyl-3-propyl-1,2,4-triazol-1-yl)methyl]phenyl]-3,5-dimethylpyrrol-2-yl]-2H-tetrazole
CID 18995178
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

Frequently Asked Questions

What is the IUPAC name of 5-[5-bromo-1-[4-[(3-butyl-5-chloro-1,2,4-triazol-1-yl)methyl]phenyl]pyrrol-2-yl]-2H-tetrazole?
The IUPAC name of 5-[5-bromo-1-[4-[(3-butyl-5-chloro-1,2,4-triazol-1-yl)methyl]phenyl]pyrrol-2-yl]-2H-tetrazole (CID 18995157) is 5-[5-bromo-1-[4-[(3-butyl-5-chloro-1,2,4-triazol-1-yl)methyl]phenyl]pyrrol-2-yl]-2H-tetrazole.
What is the SMILES notation for 5-[5-bromo-1-[4-[(3-butyl-5-chloro-1,2,4-triazol-1-yl)methyl]phenyl]pyrrol-2-yl]-2H-tetrazole?
The canonical SMILES for 5-[5-bromo-1-[4-[(3-butyl-5-chloro-1,2,4-triazol-1-yl)methyl]phenyl]pyrrol-2-yl]-2H-tetrazole is CCCCc1nc(Cl)n(Cc2ccc(-n3c(Br)ccc3-c3nn[nH]n3)cc2)n1.
What is the InChIKey of 5-[5-bromo-1-[4-[(3-butyl-5-chloro-1,2,4-triazol-1-yl)methyl]phenyl]pyrrol-2-yl]-2H-tetrazole?
The InChIKey is MMGCMTVGEGFLOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrClN8/c1-2-3-4-16-21-18(20)27(24-16)11-12-5-7-13(8-6-12)28-14(9-10-15(28)19)17-22-25-26-23-17/h5-10H,2-4,11H2,1H3,(H,22,23,25,26).
What are the key properties of 5-[5-bromo-1-[4-[(3-butyl-5-chloro-1,2,4-triazol-1-yl)methyl]phenyl]pyrrol-2-yl]-2H-tetrazole?
5-[5-bromo-1-[4-[(3-butyl-5-chloro-1,2,4-triazol-1-yl)methyl]phenyl]pyrrol-2-yl]-2H-tetrazole has a molecular weight of 461.76 g/mol, XLogP of 4.06, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-bromo-1-[4-[(3-butyl-5-chloro-1,2,4-triazol-1-yl)methyl]phenyl]pyrrol-2-yl]-2H-tetrazole is sourced from PubChem (CID 18995157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).