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

C30H35N7 — CID 20604693

IUPAC5-[2-[4-[[5-(1-adamantyl)-3-butyl-1,2,4-triazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole
SMILESCCCCc1nc(C23CC4CC(CC(C4)C2)C3)n(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)n1
InChIInChI=1S/C30H35N7/c1-2-3-8-27-31-29(30-16-21-13-22(17-30)15-23(14-21)18-30)37(34-27)19-20-9-11-24(12-10-20)25-6-4-5-7-26(25)28-32-35-36-33-28/h4-7,9-12,21-23H,2-3,8,13-19H2,1H3,(H,32,33,35,36)
InChIKeyRNKZAZOCWMOLCT-UHFFFAOYSA-N
MW493.66 g/mol
LogP5.98
Rot. Bonds8

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

5-[2-[4-[[5-(1-adamantyl)-3-butyl-1,2,4-triazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole (PubChem CID 20604693) has the molecular formula C30H35N7 and a molecular weight of 493.66 g/mol. Its IUPAC name is 5-[2-[4-[[5-(1-adamantyl)-3-butyl-1,2,4-triazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole.

Molecular Properties

Compound Name5-[2-[4-[[5-(1-adamantyl)-3-butyl-1,2,4-triazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole
PubChem CID20604693
Molecular FormulaC30H35N7
Molecular Weight493.66 g/mol
Exact Mass493.30
IUPAC Name5-[2-[4-[[5-(1-adamantyl)-3-butyl-1,2,4-triazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole
SMILESCCCCc1nc(C23CC4CC(CC(C4)C2)C3)n(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)n1
InChIInChI=1S/C30H35N7/c1-2-3-8-27-31-29(30-16-21-13-22(17-30)15-23(14-21)18-30)37(34-27)19-20-9-11-24(12-10-20)25-6-4-5-7-26(25)28-32-35-36-33-28/h4-7,9-12,21-23H,2-3,8,13-19H2,1H3,(H,32,33,35,36)
InChIKeyRNKZAZOCWMOLCT-UHFFFAOYSA-N
XLogP5.98
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.66
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-[2-[4-[[5-(1-adamantyl)-3-butyl-1,2,4-triazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole with MolForge

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Related Compounds

5-[2-[4-[(3,5-dipentyl-1,2,4-triazol-1-yl)methyl]phenyl]phenyl]-2H-tetrazole
CID 19903608
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
4-[5-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]butan-1-amine
CID 10455383
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
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-[(5-butyl-3-methoxy-1,2,4-triazol-1-yl)methyl]phenyl]phenyl]-2H-tetrazole
CID 19903963
1-(1-adamantyl)-4-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one
CID 67755127
5-[2-[4-[(2-butyl-4,5-dichloroimidazol-1-yl)methyl]phenyl]phenyl]-2H-tetrazole
CID 46781136
1-[5-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]propan-1-one
CID 19903775
5-[(3-butyl-5-propyl-1,2,4-triazol-1-yl)methyl]-2-[2-(2H-tetrazol-5-yl)phenyl]pyridine
CID 19976461
2-[5-propyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]ethanethial
CID 19903802

Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-[[5-(1-adamantyl)-3-butyl-1,2,4-triazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole?
The IUPAC name of 5-[2-[4-[[5-(1-adamantyl)-3-butyl-1,2,4-triazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole (CID 20604693) is 5-[2-[4-[[5-(1-adamantyl)-3-butyl-1,2,4-triazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole.
What is the SMILES notation for 5-[2-[4-[[5-(1-adamantyl)-3-butyl-1,2,4-triazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole?
The canonical SMILES for 5-[2-[4-[[5-(1-adamantyl)-3-butyl-1,2,4-triazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole is CCCCc1nc(C23CC4CC(CC(C4)C2)C3)n(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)n1.
What is the InChIKey of 5-[2-[4-[[5-(1-adamantyl)-3-butyl-1,2,4-triazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole?
The InChIKey is RNKZAZOCWMOLCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N7/c1-2-3-8-27-31-29(30-16-21-13-22(17-30)15-23(14-21)18-30)37(34-27)19-20-9-11-24(12-10-20)25-6-4-5-7-26(25)28-32-35-36-33-28/h4-7,9-12,21-23H,2-3,8,13-19H2,1H3,(H,32,33,35,36).
What are the key properties of 5-[2-[4-[[5-(1-adamantyl)-3-butyl-1,2,4-triazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole?
5-[2-[4-[[5-(1-adamantyl)-3-butyl-1,2,4-triazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole has a molecular weight of 493.66 g/mol, XLogP of 5.98, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-[[5-(1-adamantyl)-3-butyl-1,2,4-triazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole is sourced from PubChem (CID 20604693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).