1-[1-pentyl-5-[[5-[2-(2H-tetrazol-5-yl)phenyl]-2-pyridinyl]methyl]-1,2,4-triazol-3-yl]butan-1-one

C24H28N8O — CID 18701154

IUPAC1-[1-pentyl-5-[[5-[2-(2H-tetrazol-5-yl)phenyl]-2-pyridinyl]methyl]-1,2,4-triazol-3-yl]butan-1-one
SMILESCCCCCn1nc(C(=O)CCC)nc1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cn1
InChIInChI=1S/C24H28N8O/c1-3-5-8-14-32-22(26-24(29-32)21(33)9-4-2)15-18-13-12-17(16-25-18)19-10-6-7-11-20(19)23-27-30-31-28-23/h6-7,10-13,16H,3-5,8-9,14-15H2,1-2H3,(H,27,28,30,31)
InChIKeyRGFAVKIZASXCDT-UHFFFAOYSA-N
MW444.54 g/mol
LogP4.28
Rot. Bonds11

About 1-[1-pentyl-5-[[5-[2-(2H-tetrazol-5-yl)phenyl]-2-pyridinyl]methyl]-1,2,4-triazol-3-yl]butan-1-one

1-[1-pentyl-5-[[5-[2-(2H-tetrazol-5-yl)phenyl]-2-pyridinyl]methyl]-1,2,4-triazol-3-yl]butan-1-one (PubChem CID 18701154) has the molecular formula C24H28N8O and a molecular weight of 444.54 g/mol. Its IUPAC name is 1-[1-pentyl-5-[[5-[2-(2H-tetrazol-5-yl)phenyl]-2-pyridinyl]methyl]-1,2,4-triazol-3-yl]butan-1-one.

Molecular Properties

Compound Name1-[1-pentyl-5-[[5-[2-(2H-tetrazol-5-yl)phenyl]-2-pyridinyl]methyl]-1,2,4-triazol-3-yl]butan-1-one
PubChem CID18701154
Molecular FormulaC24H28N8O
Molecular Weight444.54 g/mol
Exact Mass444.24
IUPAC Name1-[1-pentyl-5-[[5-[2-(2H-tetrazol-5-yl)phenyl]-2-pyridinyl]methyl]-1,2,4-triazol-3-yl]butan-1-one
SMILESCCCCCn1nc(C(=O)CCC)nc1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cn1
InChIInChI=1S/C24H28N8O/c1-3-5-8-14-32-22(26-24(29-32)21(33)9-4-2)15-18-13-12-17(16-25-18)19-10-6-7-11-20(19)23-27-30-31-28-23/h6-7,10-13,16H,3-5,8-9,14-15H2,1-2H3,(H,27,28,30,31)
InChIKeyRGFAVKIZASXCDT-UHFFFAOYSA-N
XLogP4.28
TPSA115.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-[1-butyl-5-[[5-[2-(2H-tetrazol-5-yl)phenyl]-2-pyridinyl]methyl]-1,2,4-triazol-3-yl]-2-cyclohexylethanone
CID 18700492
2-[6-[(5-pentanoyl-2-pentyl-1,2,4-triazol-3-yl)methyl]-3-pyridinyl]benzoic acid
CID 18700846
2-[(2,5-dipropyl-1,2,4-triazol-3-yl)methyl]-5-[2-(2H-tetrazol-5-yl)phenyl]pyridine
CID 18701303
1-[5-propyl-1-[[5-[2-(2H-tetrazol-5-yl)phenyl]-2-pyridinyl]methyl]-1,2,4-triazol-3-yl]propan-1-one
CID 19976407
1-[1-pentyl-5-[[4-[3-(2H-tetrazol-5-yl)-4-pyridinyl]phenyl]methyl]-1,2,4-triazol-3-yl]pentan-1-one
CID 18700905
2-[[2-butyl-5-(cyclohexylmethyl)-1,2,4-triazol-3-yl]methyl]-5-[2-(2H-tetrazol-5-yl)phenyl]pyridine
CID 18700800
1-[1-[(E)-but-2-enyl]-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]pentan-1-one
CID 19750382
1-[1-pentyl-5-[[4-[3-(2H-tetrazol-5-yl)-2-pyridinyl]phenyl]methyl]-1,2,4-triazol-3-yl]-2-phenylethanone
CID 18700583
phenyl-[5-propyl-1-[[5-[2-(2H-tetrazol-5-yl)phenyl]-2-pyridinyl]methyl]-1,2,4-triazol-3-yl]methanone
CID 19976381
1-[5-[(E)-but-2-enyl]-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]butan-1-one
CID 67869356
5-[2-[4-[(5-ethyl-2-hexyl-1,2,4-triazol-3-yl)methyl]phenyl]phenyl]-2H-tetrazole
CID 19750559
1-[5-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]propan-1-one
CID 19903775

Frequently Asked Questions

What is the IUPAC name of 1-[1-pentyl-5-[[5-[2-(2H-tetrazol-5-yl)phenyl]-2-pyridinyl]methyl]-1,2,4-triazol-3-yl]butan-1-one?
The IUPAC name of 1-[1-pentyl-5-[[5-[2-(2H-tetrazol-5-yl)phenyl]-2-pyridinyl]methyl]-1,2,4-triazol-3-yl]butan-1-one (CID 18701154) is 1-[1-pentyl-5-[[5-[2-(2H-tetrazol-5-yl)phenyl]-2-pyridinyl]methyl]-1,2,4-triazol-3-yl]butan-1-one.
What is the SMILES notation for 1-[1-pentyl-5-[[5-[2-(2H-tetrazol-5-yl)phenyl]-2-pyridinyl]methyl]-1,2,4-triazol-3-yl]butan-1-one?
The canonical SMILES for 1-[1-pentyl-5-[[5-[2-(2H-tetrazol-5-yl)phenyl]-2-pyridinyl]methyl]-1,2,4-triazol-3-yl]butan-1-one is CCCCCn1nc(C(=O)CCC)nc1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cn1.
What is the InChIKey of 1-[1-pentyl-5-[[5-[2-(2H-tetrazol-5-yl)phenyl]-2-pyridinyl]methyl]-1,2,4-triazol-3-yl]butan-1-one?
The InChIKey is RGFAVKIZASXCDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N8O/c1-3-5-8-14-32-22(26-24(29-32)21(33)9-4-2)15-18-13-12-17(16-25-18)19-10-6-7-11-20(19)23-27-30-31-28-23/h6-7,10-13,16H,3-5,8-9,14-15H2,1-2H3,(H,27,28,30,31).
What are the key properties of 1-[1-pentyl-5-[[5-[2-(2H-tetrazol-5-yl)phenyl]-2-pyridinyl]methyl]-1,2,4-triazol-3-yl]butan-1-one?
1-[1-pentyl-5-[[5-[2-(2H-tetrazol-5-yl)phenyl]-2-pyridinyl]methyl]-1,2,4-triazol-3-yl]butan-1-one has a molecular weight of 444.54 g/mol, XLogP of 4.28, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-pentyl-5-[[5-[2-(2H-tetrazol-5-yl)phenyl]-2-pyridinyl]methyl]-1,2,4-triazol-3-yl]butan-1-one is sourced from PubChem (CID 18701154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).