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

C27H31N7O2 — CID 10458083

IUPAC4-[5-butyl-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]cyclohexane-1-carboxylic acid
SMILESCCCCc1nc(C2CCC(C(=O)O)CC2)n(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)n1
InChIInChI=1S/C27H31N7O2/c1-2-3-8-24-28-26(20-13-15-21(16-14-20)27(35)36)34(31-24)17-18-9-11-19(12-10-18)22-6-4-5-7-23(22)25-29-32-33-30-25/h4-7,9-12,20-21H,2-3,8,13-17H2,1H3,(H,35,36)(H,29,30,32,33)
InChIKeyYBSOPHAEJJYAPI-UHFFFAOYSA-N
MW485.59 g/mol
LogP4.87
Rot. Bonds9

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

4-[5-butyl-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]cyclohexane-1-carboxylic acid (PubChem CID 10458083) has the molecular formula C27H31N7O2 and a molecular weight of 485.59 g/mol. Its IUPAC name is 4-[5-butyl-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[5-butyl-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]cyclohexane-1-carboxylic acid
PubChem CID10458083
Molecular FormulaC27H31N7O2
Molecular Weight485.59 g/mol
Exact Mass485.25
IUPAC Name4-[5-butyl-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]cyclohexane-1-carboxylic acid
SMILESCCCCc1nc(C2CCC(C(=O)O)CC2)n(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)n1
InChIInChI=1S/C27H31N7O2/c1-2-3-8-24-28-26(20-13-15-21(16-14-20)27(35)36)34(31-24)17-18-9-11-19(12-10-18)22-6-4-5-7-23(22)25-29-32-33-30-25/h4-7,9-12,20-21H,2-3,8,13-17H2,1H3,(H,35,36)(H,29,30,32,33)
InChIKeyYBSOPHAEJJYAPI-UHFFFAOYSA-N
XLogP4.87
TPSA122.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.59
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-[5-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]propanoic acid
CID 10477858
5-[2-[4-[(3,5-dipentyl-1,2,4-triazol-1-yl)methyl]phenyl]phenyl]-2H-tetrazole
CID 19903608
5-[2-[4-[[5-(1-adamantyl)-3-butyl-1,2,4-triazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole
CID 20604693
5-[2-[4-[(5-ethyl-3-pentyl-1,2,4-triazol-1-yl)methyl]phenyl]phenyl]-2H-tetrazole
CID 19903876
5-[2-[4-[(5-pentyl-3-propyl-1,2,4-triazol-1-yl)methyl]phenyl]phenyl]-2H-tetrazole
CID 19903551
1-[5-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]propan-1-one
CID 19903775
4-[5-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]butan-1-amine
CID 10455383
5-butyl-N-phenyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-3-carboxamide
CID 19799528
1-[4-butyl-5-(fluoromethyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2H-imidazol-1-yl]propan-1-one
CID 67910354
potassium 2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid
CID 19742967
5-[2-[4-[(5-butyl-3-methoxy-1,2,4-triazol-1-yl)methyl]phenyl]phenyl]-2H-tetrazole
CID 19903963
potassium;2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid;hydride
CID 173358745

Frequently Asked Questions

What is the IUPAC name of 4-[5-butyl-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[5-butyl-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]cyclohexane-1-carboxylic acid (CID 10458083) is 4-[5-butyl-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[5-butyl-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[5-butyl-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]cyclohexane-1-carboxylic acid is CCCCc1nc(C2CCC(C(=O)O)CC2)n(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)n1.
What is the InChIKey of 4-[5-butyl-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]cyclohexane-1-carboxylic acid?
The InChIKey is YBSOPHAEJJYAPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N7O2/c1-2-3-8-24-28-26(20-13-15-21(16-14-20)27(35)36)34(31-24)17-18-9-11-19(12-10-18)22-6-4-5-7-23(22)25-29-32-33-30-25/h4-7,9-12,20-21H,2-3,8,13-17H2,1H3,(H,35,36)(H,29,30,32,33).
What are the key properties of 4-[5-butyl-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]cyclohexane-1-carboxylic acid?
4-[5-butyl-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]cyclohexane-1-carboxylic acid has a molecular weight of 485.59 g/mol, XLogP of 4.87, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-butyl-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 10458083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).