5-[(5-benzyl-2-pentyl-1,2,4-triazol-3-yl)methyl]-2-[2-(2H-tetrazol-5-yl)phenyl]pyridine

C27H28N8 — CID 18701272

IUPAC5-[(5-benzyl-2-pentyl-1,2,4-triazol-3-yl)methyl]-2-[2-(2H-tetrazol-5-yl)phenyl]pyridine
SMILESCCCCCn1nc(Cc2ccccc2)nc1Cc1ccc(-c2ccccc2-c2nn[nH]n2)nc1
InChIInChI=1S/C27H28N8/c1-2-3-9-16-35-26(29-25(32-35)17-20-10-5-4-6-11-20)18-21-14-15-24(28-19-21)22-12-7-8-13-23(22)27-30-33-34-31-27/h4-8,10-15,19H,2-3,9,16-18H2,1H3,(H,30,31,33,34)
InChIKeyPPXXMPMSWCBEHT-UHFFFAOYSA-N
MW464.58 g/mol
LogP4.89
Rot. Bonds10

About 5-[(5-benzyl-2-pentyl-1,2,4-triazol-3-yl)methyl]-2-[2-(2H-tetrazol-5-yl)phenyl]pyridine

5-[(5-benzyl-2-pentyl-1,2,4-triazol-3-yl)methyl]-2-[2-(2H-tetrazol-5-yl)phenyl]pyridine (PubChem CID 18701272) has the molecular formula C27H28N8 and a molecular weight of 464.58 g/mol. Its IUPAC name is 5-[(5-benzyl-2-pentyl-1,2,4-triazol-3-yl)methyl]-2-[2-(2H-tetrazol-5-yl)phenyl]pyridine.

Molecular Properties

Compound Name5-[(5-benzyl-2-pentyl-1,2,4-triazol-3-yl)methyl]-2-[2-(2H-tetrazol-5-yl)phenyl]pyridine
PubChem CID18701272
Molecular FormulaC27H28N8
Molecular Weight464.58 g/mol
Exact Mass464.24
IUPAC Name5-[(5-benzyl-2-pentyl-1,2,4-triazol-3-yl)methyl]-2-[2-(2H-tetrazol-5-yl)phenyl]pyridine
SMILESCCCCCn1nc(Cc2ccccc2)nc1Cc1ccc(-c2ccccc2-c2nn[nH]n2)nc1
InChIInChI=1S/C27H28N8/c1-2-3-9-16-35-26(29-25(32-35)17-20-10-5-4-6-11-20)18-21-14-15-24(28-19-21)22-12-7-8-13-23(22)27-30-33-34-31-27/h4-8,10-15,19H,2-3,9,16-18H2,1H3,(H,30,31,33,34)
InChIKeyPPXXMPMSWCBEHT-UHFFFAOYSA-N
XLogP4.89
TPSA98.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.58
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-[(5-ethyl-2-pentyl-1,2,4-triazol-3-yl)methyl]-2-[2-(2H-tetrazol-5-yl)phenyl]pyridine
CID 18701424
5-[(3-benzyl-5-pentyl-1,2,4-triazol-1-yl)methyl]-2-[2-(2H-tetrazol-5-yl)phenyl]pyridine
CID 19976374
5-[[2-butyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]methyl]-2-[2-(2H-tetrazol-5-yl)phenyl]pyridine
CID 20604698
5-[2-[4-[(5-ethyl-2-hexyl-1,2,4-triazol-3-yl)methyl]phenyl]phenyl]-2H-tetrazole
CID 19750559
2-[5-[(5-benzyl-2-butyl-1,2,4-triazol-3-yl)methyl]-2-pyridinyl]benzoic acid
CID 18701097
5-[(5-pentyl-3-propyl-1,2,4-triazol-1-yl)methyl]-2-[2-(2H-tetrazol-5-yl)phenyl]pyridine
CID 19976156
5-[[5-butyl-3-(2,2-dimethylpropyl)-1,2,4-triazol-1-yl]methyl]-2-[2-(2H-tetrazol-5-yl)phenyl]pyridine
CID 19976231
5-[[2-butyl-5-[(E)-2-thiophen-2-ylethenyl]-1,2,4-triazol-3-yl]methyl]-2-[2-(2H-tetrazol-5-yl)phenyl]pyridine
CID 15291279
5-[(3-butyl-5-propyl-1,2,4-triazol-1-yl)methyl]-2-[2-(2H-tetrazol-5-yl)phenyl]pyridine
CID 19976461
5-[(5-butyl-3-ethyl-1,2,4-triazol-1-yl)methyl]-2-[2-(2H-tetrazol-5-yl)phenyl]pyridine
CID 19976631
5-[(3,5-dipropyl-1,2,4-triazol-1-yl)methyl]-2-[2-(2H-tetrazol-5-yl)phenyl]pyridine
CID 19976574
5-[[3-(2-methylpropyl)-5-pentyl-1,2,4-triazol-1-yl]methyl]-2-[2-(2H-tetrazol-5-yl)phenyl]pyridine
CID 19976873

Frequently Asked Questions

What is the IUPAC name of 5-[(5-benzyl-2-pentyl-1,2,4-triazol-3-yl)methyl]-2-[2-(2H-tetrazol-5-yl)phenyl]pyridine?
The IUPAC name of 5-[(5-benzyl-2-pentyl-1,2,4-triazol-3-yl)methyl]-2-[2-(2H-tetrazol-5-yl)phenyl]pyridine (CID 18701272) is 5-[(5-benzyl-2-pentyl-1,2,4-triazol-3-yl)methyl]-2-[2-(2H-tetrazol-5-yl)phenyl]pyridine.
What is the SMILES notation for 5-[(5-benzyl-2-pentyl-1,2,4-triazol-3-yl)methyl]-2-[2-(2H-tetrazol-5-yl)phenyl]pyridine?
The canonical SMILES for 5-[(5-benzyl-2-pentyl-1,2,4-triazol-3-yl)methyl]-2-[2-(2H-tetrazol-5-yl)phenyl]pyridine is CCCCCn1nc(Cc2ccccc2)nc1Cc1ccc(-c2ccccc2-c2nn[nH]n2)nc1.
What is the InChIKey of 5-[(5-benzyl-2-pentyl-1,2,4-triazol-3-yl)methyl]-2-[2-(2H-tetrazol-5-yl)phenyl]pyridine?
The InChIKey is PPXXMPMSWCBEHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N8/c1-2-3-9-16-35-26(29-25(32-35)17-20-10-5-4-6-11-20)18-21-14-15-24(28-19-21)22-12-7-8-13-23(22)27-30-33-34-31-27/h4-8,10-15,19H,2-3,9,16-18H2,1H3,(H,30,31,33,34).
What are the key properties of 5-[(5-benzyl-2-pentyl-1,2,4-triazol-3-yl)methyl]-2-[2-(2H-tetrazol-5-yl)phenyl]pyridine?
5-[(5-benzyl-2-pentyl-1,2,4-triazol-3-yl)methyl]-2-[2-(2H-tetrazol-5-yl)phenyl]pyridine has a molecular weight of 464.58 g/mol, XLogP of 4.89, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-benzyl-2-pentyl-1,2,4-triazol-3-yl)methyl]-2-[2-(2H-tetrazol-5-yl)phenyl]pyridine is sourced from PubChem (CID 18701272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).