1-[5-butyl-1-[[4-[2-(2H-tetrazol-5-yl)pyrrol-1-yl]phenyl]methyl]-1,2,4-triazol-3-yl]butan-1-one

C22H26N8O — CID 18994676

IUPAC1-[5-butyl-1-[[4-[2-(2H-tetrazol-5-yl)pyrrol-1-yl]phenyl]methyl]-1,2,4-triazol-3-yl]butan-1-one
SMILESCCCCc1nc(C(=O)CCC)nn1Cc1ccc(-n2cccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C22H26N8O/c1-3-5-9-20-23-22(19(31)7-4-2)26-30(20)15-16-10-12-17(13-11-16)29-14-6-8-18(29)21-24-27-28-25-21/h6,8,10-14H,3-5,7,9,15H2,1-2H3,(H,24,25,27,28)
InChIKeySGYHAAVQTNDLLG-UHFFFAOYSA-N
MW418.51 g/mol
LogP3.62
Rot. Bonds10

About 1-[5-butyl-1-[[4-[2-(2H-tetrazol-5-yl)pyrrol-1-yl]phenyl]methyl]-1,2,4-triazol-3-yl]butan-1-one

1-[5-butyl-1-[[4-[2-(2H-tetrazol-5-yl)pyrrol-1-yl]phenyl]methyl]-1,2,4-triazol-3-yl]butan-1-one (PubChem CID 18994676) has the molecular formula C22H26N8O and a molecular weight of 418.51 g/mol. Its IUPAC name is 1-[5-butyl-1-[[4-[2-(2H-tetrazol-5-yl)pyrrol-1-yl]phenyl]methyl]-1,2,4-triazol-3-yl]butan-1-one.

Molecular Properties

Compound Name1-[5-butyl-1-[[4-[2-(2H-tetrazol-5-yl)pyrrol-1-yl]phenyl]methyl]-1,2,4-triazol-3-yl]butan-1-one
PubChem CID18994676
Molecular FormulaC22H26N8O
Molecular Weight418.51 g/mol
Exact Mass418.22
IUPAC Name1-[5-butyl-1-[[4-[2-(2H-tetrazol-5-yl)pyrrol-1-yl]phenyl]methyl]-1,2,4-triazol-3-yl]butan-1-one
SMILESCCCCc1nc(C(=O)CCC)nn1Cc1ccc(-n2cccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C22H26N8O/c1-3-5-9-20-23-22(19(31)7-4-2)26-30(20)15-16-10-12-17(13-11-16)29-14-6-8-18(29)21-24-27-28-25-21/h6,8,10-14H,3-5,7,9,15H2,1-2H3,(H,24,25,27,28)
InChIKeySGYHAAVQTNDLLG-UHFFFAOYSA-N
XLogP3.62
TPSA107.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.51
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

1-[5-butyl-1-[[4-[2-(2H-tetrazol-5-yl)-3-pyridinyl]phenyl]methyl]-1,2,4-triazol-3-yl]pentan-1-one
CID 19976617
1-[5-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]propan-1-one
CID 19903775
1-[5-[(E)-but-2-enyl]-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]butan-1-one
CID 67869356
5-[1-[4-[(5-butyl-3-propyl-1,2,4-triazol-1-yl)methyl]phenyl]-5-methylpyrrol-2-yl]-2H-tetrazole
CID 18994678
1-[5-pentyl-1-[[4-[3-(2H-tetrazol-5-yl)-4-pyridinyl]phenyl]methyl]-1,2,4-triazol-3-yl]propan-1-one
CID 19976250
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-butyl-3-chloro-1,2,4-triazol-1-yl)methyl]phenyl]-3-(trifluoromethyl)pyrrol-2-yl]-2H-tetrazole
CID 18994898
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
3-[5-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]propanoic acid
CID 10477858
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-[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-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]phenyl]-3-chloropyrrol-2-yl]-2H-tetrazole
CID 18994753

Frequently Asked Questions

What is the IUPAC name of 1-[5-butyl-1-[[4-[2-(2H-tetrazol-5-yl)pyrrol-1-yl]phenyl]methyl]-1,2,4-triazol-3-yl]butan-1-one?
The IUPAC name of 1-[5-butyl-1-[[4-[2-(2H-tetrazol-5-yl)pyrrol-1-yl]phenyl]methyl]-1,2,4-triazol-3-yl]butan-1-one (CID 18994676) is 1-[5-butyl-1-[[4-[2-(2H-tetrazol-5-yl)pyrrol-1-yl]phenyl]methyl]-1,2,4-triazol-3-yl]butan-1-one.
What is the SMILES notation for 1-[5-butyl-1-[[4-[2-(2H-tetrazol-5-yl)pyrrol-1-yl]phenyl]methyl]-1,2,4-triazol-3-yl]butan-1-one?
The canonical SMILES for 1-[5-butyl-1-[[4-[2-(2H-tetrazol-5-yl)pyrrol-1-yl]phenyl]methyl]-1,2,4-triazol-3-yl]butan-1-one is CCCCc1nc(C(=O)CCC)nn1Cc1ccc(-n2cccc2-c2nn[nH]n2)cc1.
What is the InChIKey of 1-[5-butyl-1-[[4-[2-(2H-tetrazol-5-yl)pyrrol-1-yl]phenyl]methyl]-1,2,4-triazol-3-yl]butan-1-one?
The InChIKey is SGYHAAVQTNDLLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N8O/c1-3-5-9-20-23-22(19(31)7-4-2)26-30(20)15-16-10-12-17(13-11-16)29-14-6-8-18(29)21-24-27-28-25-21/h6,8,10-14H,3-5,7,9,15H2,1-2H3,(H,24,25,27,28).
What are the key properties of 1-[5-butyl-1-[[4-[2-(2H-tetrazol-5-yl)pyrrol-1-yl]phenyl]methyl]-1,2,4-triazol-3-yl]butan-1-one?
1-[5-butyl-1-[[4-[2-(2H-tetrazol-5-yl)pyrrol-1-yl]phenyl]methyl]-1,2,4-triazol-3-yl]butan-1-one has a molecular weight of 418.51 g/mol, XLogP of 3.62, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-butyl-1-[[4-[2-(2H-tetrazol-5-yl)pyrrol-1-yl]phenyl]methyl]-1,2,4-triazol-3-yl]butan-1-one is sourced from PubChem (CID 18994676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).