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

C26H33N7 — CID 19903608

IUPAC5-[2-[4-[(3,5-dipentyl-1,2,4-triazol-1-yl)methyl]phenyl]phenyl]-2H-tetrazole
SMILESCCCCCc1nc(CCCCC)n(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)n1
InChIInChI=1S/C26H33N7/c1-3-5-7-13-24-27-25(14-8-6-4-2)33(30-24)19-20-15-17-21(18-16-20)22-11-9-10-12-23(22)26-28-31-32-29-26/h9-12,15-18H,3-8,13-14,19H2,1-2H3,(H,28,29,31,32)
InChIKeyBDCKGTKJEKEFDM-UHFFFAOYSA-N
MW443.60 g/mol
LogP5.64
Rot. Bonds12

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

5-[2-[4-[(3,5-dipentyl-1,2,4-triazol-1-yl)methyl]phenyl]phenyl]-2H-tetrazole (PubChem CID 19903608) has the molecular formula C26H33N7 and a molecular weight of 443.60 g/mol. Its IUPAC name is 5-[2-[4-[(3,5-dipentyl-1,2,4-triazol-1-yl)methyl]phenyl]phenyl]-2H-tetrazole.

Molecular Properties

Compound Name5-[2-[4-[(3,5-dipentyl-1,2,4-triazol-1-yl)methyl]phenyl]phenyl]-2H-tetrazole
PubChem CID19903608
Molecular FormulaC26H33N7
Molecular Weight443.60 g/mol
Exact Mass443.28
IUPAC Name5-[2-[4-[(3,5-dipentyl-1,2,4-triazol-1-yl)methyl]phenyl]phenyl]-2H-tetrazole
SMILESCCCCCc1nc(CCCCC)n(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)n1
InChIInChI=1S/C26H33N7/c1-3-5-7-13-24-27-25(14-8-6-4-2)33(30-24)19-20-15-17-21(18-16-20)22-11-9-10-12-23(22)26-28-31-32-29-26/h9-12,15-18H,3-8,13-14,19H2,1-2H3,(H,28,29,31,32)
InChIKeyBDCKGTKJEKEFDM-UHFFFAOYSA-N
XLogP5.64
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.60
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-[2-[4-[(5-pentyl-3-propyl-1,2,4-triazol-1-yl)methyl]phenyl]phenyl]-2H-tetrazole
CID 19903551
5-[2-[4-[(5-ethyl-3-pentyl-1,2,4-triazol-1-yl)methyl]phenyl]phenyl]-2H-tetrazole
CID 19903876
4-[5-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]butan-1-amine
CID 10455383
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-(1,1-difluoropentyl)-5-pentyl-1,2,4-triazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole
CID 19904074
2-[4-[(5-pentyl-3-propyl-1,2,4-triazol-1-yl)methyl]phenyl]-3-(2H-tetrazol-5-yl)pyridine
CID 19976155
3-[4-[[5-pentyl-3-(2-phenylethyl)-1,2,4-triazol-1-yl]methyl]phenyl]-4-(2H-tetrazol-5-yl)pyridine
CID 19976816
5-[(5-pentyl-3-propyl-1,2,4-triazol-1-yl)methyl]-2-[2-(2H-tetrazol-5-yl)phenyl]pyridine
CID 19976156
2-[5-propyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]ethanethial
CID 19903802
3-[4-[(3-pentyl-5-propyl-1,2,4-triazol-1-yl)methyl]phenyl]-2-(2H-tetrazol-5-yl)pyridine
CID 19976511
5-[2-[4-[(5-butyl-3-methoxy-1,2,4-triazol-1-yl)methyl]phenyl]phenyl]-2H-tetrazole
CID 19903963
5-[2-[4-[[3-(1,1-dimethoxypropyl)-5-pentyl-1,2,4-triazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole
CID 19903452

Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-[(3,5-dipentyl-1,2,4-triazol-1-yl)methyl]phenyl]phenyl]-2H-tetrazole?
The IUPAC name of 5-[2-[4-[(3,5-dipentyl-1,2,4-triazol-1-yl)methyl]phenyl]phenyl]-2H-tetrazole (CID 19903608) is 5-[2-[4-[(3,5-dipentyl-1,2,4-triazol-1-yl)methyl]phenyl]phenyl]-2H-tetrazole.
What is the SMILES notation for 5-[2-[4-[(3,5-dipentyl-1,2,4-triazol-1-yl)methyl]phenyl]phenyl]-2H-tetrazole?
The canonical SMILES for 5-[2-[4-[(3,5-dipentyl-1,2,4-triazol-1-yl)methyl]phenyl]phenyl]-2H-tetrazole is CCCCCc1nc(CCCCC)n(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)n1.
What is the InChIKey of 5-[2-[4-[(3,5-dipentyl-1,2,4-triazol-1-yl)methyl]phenyl]phenyl]-2H-tetrazole?
The InChIKey is BDCKGTKJEKEFDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N7/c1-3-5-7-13-24-27-25(14-8-6-4-2)33(30-24)19-20-15-17-21(18-16-20)22-11-9-10-12-23(22)26-28-31-32-29-26/h9-12,15-18H,3-8,13-14,19H2,1-2H3,(H,28,29,31,32).
What are the key properties of 5-[2-[4-[(3,5-dipentyl-1,2,4-triazol-1-yl)methyl]phenyl]phenyl]-2H-tetrazole?
5-[2-[4-[(3,5-dipentyl-1,2,4-triazol-1-yl)methyl]phenyl]phenyl]-2H-tetrazole has a molecular weight of 443.60 g/mol, XLogP of 5.64, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-[(3,5-dipentyl-1,2,4-triazol-1-yl)methyl]phenyl]phenyl]-2H-tetrazole is sourced from PubChem (CID 19903608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).