5-[1-[4-[(5-butyl-3-propyl-1,2,4-triazol-1-yl)methyl]phenyl]-5-methylpyrrol-2-yl]-2H-tetrazole

C22H28N8 — CID 18994678

IUPAC5-[1-[4-[(5-butyl-3-propyl-1,2,4-triazol-1-yl)methyl]phenyl]-5-methylpyrrol-2-yl]-2H-tetrazole
SMILESCCCCc1nc(CCC)nn1Cc1ccc(-n2c(C)ccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C22H28N8/c1-4-6-8-21-23-20(7-5-2)26-29(21)15-17-10-12-18(13-11-17)30-16(3)9-14-19(30)22-24-27-28-25-22/h9-14H,4-8,15H2,1-3H3,(H,24,25,27,28)
InChIKeyUQPWDFGIYRJXHI-UHFFFAOYSA-N
MW404.52 g/mol
LogP3.90
Rot. Bonds9

About 5-[1-[4-[(5-butyl-3-propyl-1,2,4-triazol-1-yl)methyl]phenyl]-5-methylpyrrol-2-yl]-2H-tetrazole

5-[1-[4-[(5-butyl-3-propyl-1,2,4-triazol-1-yl)methyl]phenyl]-5-methylpyrrol-2-yl]-2H-tetrazole (PubChem CID 18994678) has the molecular formula C22H28N8 and a molecular weight of 404.52 g/mol. Its IUPAC name is 5-[1-[4-[(5-butyl-3-propyl-1,2,4-triazol-1-yl)methyl]phenyl]-5-methylpyrrol-2-yl]-2H-tetrazole.

Molecular Properties

Compound Name5-[1-[4-[(5-butyl-3-propyl-1,2,4-triazol-1-yl)methyl]phenyl]-5-methylpyrrol-2-yl]-2H-tetrazole
PubChem CID18994678
Molecular FormulaC22H28N8
Molecular Weight404.52 g/mol
Exact Mass404.24
IUPAC Name5-[1-[4-[(5-butyl-3-propyl-1,2,4-triazol-1-yl)methyl]phenyl]-5-methylpyrrol-2-yl]-2H-tetrazole
SMILESCCCCc1nc(CCC)nn1Cc1ccc(-n2c(C)ccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C22H28N8/c1-4-6-8-21-23-20(7-5-2)26-29(21)15-17-10-12-18(13-11-17)30-16(3)9-14-19(30)22-24-27-28-25-22/h9-14H,4-8,15H2,1-3H3,(H,24,25,27,28)
InChIKeyUQPWDFGIYRJXHI-UHFFFAOYSA-N
XLogP3.90
TPSA90.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.52
LogP ≤ 53.90
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-[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-[(5-butyl-3-propyl-1,2,4-triazol-1-yl)methyl]phenyl]-3,5-dimethylpyrrol-2-yl]-2H-tetrazole
CID 18995178
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-[5-bromo-1-[4-[(3-butyl-5-chloro-1,2,4-triazol-1-yl)methyl]phenyl]pyrrol-2-yl]-2H-tetrazole
CID 18995157
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
5-[1-[4-[[3,5-bis(2-methylpropyl)-1,2,4-triazol-1-yl]methyl]phenyl]-5-pentylpyrrol-2-yl]-2H-tetrazole
CID 18995170
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-[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-[(3,5-dibutyl-1,2,4-triazol-1-yl)methyl]phenyl]-3,5-bis(trifluoromethyl)pyrrol-2-yl]-2H-tetrazole
CID 18994797
5-[1-[4-[(3,5-dipropyl-1,2,4-triazol-1-yl)methyl]phenyl]pyrrol-3-yl]-2H-tetrazole
CID 19804396
5-[2-[4-[(5-pentyl-3-propyl-1,2,4-triazol-1-yl)methyl]phenyl]phenyl]-2H-tetrazole
CID 19903551

Frequently Asked Questions

What is the IUPAC name of 5-[1-[4-[(5-butyl-3-propyl-1,2,4-triazol-1-yl)methyl]phenyl]-5-methylpyrrol-2-yl]-2H-tetrazole?
The IUPAC name of 5-[1-[4-[(5-butyl-3-propyl-1,2,4-triazol-1-yl)methyl]phenyl]-5-methylpyrrol-2-yl]-2H-tetrazole (CID 18994678) is 5-[1-[4-[(5-butyl-3-propyl-1,2,4-triazol-1-yl)methyl]phenyl]-5-methylpyrrol-2-yl]-2H-tetrazole.
What is the SMILES notation for 5-[1-[4-[(5-butyl-3-propyl-1,2,4-triazol-1-yl)methyl]phenyl]-5-methylpyrrol-2-yl]-2H-tetrazole?
The canonical SMILES for 5-[1-[4-[(5-butyl-3-propyl-1,2,4-triazol-1-yl)methyl]phenyl]-5-methylpyrrol-2-yl]-2H-tetrazole is CCCCc1nc(CCC)nn1Cc1ccc(-n2c(C)ccc2-c2nn[nH]n2)cc1.
What is the InChIKey of 5-[1-[4-[(5-butyl-3-propyl-1,2,4-triazol-1-yl)methyl]phenyl]-5-methylpyrrol-2-yl]-2H-tetrazole?
The InChIKey is UQPWDFGIYRJXHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N8/c1-4-6-8-21-23-20(7-5-2)26-29(21)15-17-10-12-18(13-11-17)30-16(3)9-14-19(30)22-24-27-28-25-22/h9-14H,4-8,15H2,1-3H3,(H,24,25,27,28).
What are the key properties of 5-[1-[4-[(5-butyl-3-propyl-1,2,4-triazol-1-yl)methyl]phenyl]-5-methylpyrrol-2-yl]-2H-tetrazole?
5-[1-[4-[(5-butyl-3-propyl-1,2,4-triazol-1-yl)methyl]phenyl]-5-methylpyrrol-2-yl]-2H-tetrazole has a molecular weight of 404.52 g/mol, XLogP of 3.90, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[4-[(5-butyl-3-propyl-1,2,4-triazol-1-yl)methyl]phenyl]-5-methylpyrrol-2-yl]-2H-tetrazole is sourced from PubChem (CID 18994678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).