4-[2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]octanoic acid

C24H27N7O2 — CID 54317734

IUPAC4-[2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]octanoic acid
SMILESCCCCC(CCC(=O)O)c1ncnn1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C24H27N7O2/c1-2-3-6-19(13-14-22(32)33)24-25-16-26-31(24)15-17-9-11-18(12-10-17)20-7-4-5-8-21(20)23-27-29-30-28-23/h4-5,7-12,16,19H,2-3,6,13-15H2,1H3,(H,32,33)(H,27,28,29,30)
InChIKeySPKTTXTZARRFPG-UHFFFAOYSA-N
MW445.53 g/mol
LogP4.31
Rot. Bonds11

About 4-[2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]octanoic acid

4-[2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]octanoic acid (PubChem CID 54317734) has the molecular formula C24H27N7O2 and a molecular weight of 445.53 g/mol. Its IUPAC name is 4-[2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]octanoic acid.

Molecular Properties

Compound Name4-[2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]octanoic acid
PubChem CID54317734
Molecular FormulaC24H27N7O2
Molecular Weight445.53 g/mol
Exact Mass445.22
IUPAC Name4-[2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]octanoic acid
SMILESCCCCC(CCC(=O)O)c1ncnn1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C24H27N7O2/c1-2-3-6-19(13-14-22(32)33)24-25-16-26-31(24)15-17-9-11-18(12-10-17)20-7-4-5-8-21(20)23-27-29-30-28-23/h4-5,7-12,16,19H,2-3,6,13-15H2,1H3,(H,32,33)(H,27,28,29,30)
InChIKeySPKTTXTZARRFPG-UHFFFAOYSA-N
XLogP4.31
TPSA122.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.53
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]octanoic acid with MolForge

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Related Compounds

4-[2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]decanoic acid
CID 54502227
3-[5-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]propanoic acid
CID 10477858
5-methyl-4-[2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]hexan-2-amine
CID 54401913
1-[5-butan-2-yl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]pentan-1-one
CID 19903522
potassium 2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid
CID 19742967
potassium;2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid;hydride
CID 173358745
5-butyl-2-(2-oxopropyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one
CID 20604667
2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid
CID 10834137
1-[5-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]propan-1-one
CID 19903775
3-[2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]prop-2-enoic acid
CID 54422380
5-fluoro-4-(3-methylbutyl)-1-pentanoyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one
CID 19740942
5-ethyl-1-methyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2H-imidazole-4-carboxylic acid
CID 19883560

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]octanoic acid?
The IUPAC name of 4-[2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]octanoic acid (CID 54317734) is 4-[2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]octanoic acid.
What is the SMILES notation for 4-[2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]octanoic acid?
The canonical SMILES for 4-[2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]octanoic acid is CCCCC(CCC(=O)O)c1ncnn1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.
What is the InChIKey of 4-[2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]octanoic acid?
The InChIKey is SPKTTXTZARRFPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N7O2/c1-2-3-6-19(13-14-22(32)33)24-25-16-26-31(24)15-17-9-11-18(12-10-17)20-7-4-5-8-21(20)23-27-29-30-28-23/h4-5,7-12,16,19H,2-3,6,13-15H2,1H3,(H,32,33)(H,27,28,29,30).
What are the key properties of 4-[2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]octanoic acid?
4-[2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]octanoic acid has a molecular weight of 445.53 g/mol, XLogP of 4.31, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]octanoic acid is sourced from PubChem (CID 54317734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).