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

C24H28N8O — CID 19976617

IUPAC1-[5-butyl-1-[[4-[2-(2H-tetrazol-5-yl)-3-pyridinyl]phenyl]methyl]-1,2,4-triazol-3-yl]pentan-1-one
SMILESCCCCC(=O)c1nc(CCCC)n(Cc2ccc(-c3cccnc3-c3nn[nH]n3)cc2)n1
InChIInChI=1S/C24H28N8O/c1-3-5-9-20(33)23-26-21(10-6-4-2)32(29-23)16-17-11-13-18(14-12-17)19-8-7-15-25-22(19)24-27-30-31-28-24/h7-8,11-15H,3-6,9-10,16H2,1-2H3,(H,27,28,30,31)
InChIKeyKQZQXLOTGNVKGC-UHFFFAOYSA-N
MW444.54 g/mol
LogP4.28
Rot. Bonds11

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

1-[5-butyl-1-[[4-[2-(2H-tetrazol-5-yl)-3-pyridinyl]phenyl]methyl]-1,2,4-triazol-3-yl]pentan-1-one (PubChem CID 19976617) has the molecular formula C24H28N8O and a molecular weight of 444.54 g/mol. Its IUPAC name is 1-[5-butyl-1-[[4-[2-(2H-tetrazol-5-yl)-3-pyridinyl]phenyl]methyl]-1,2,4-triazol-3-yl]pentan-1-one.

Molecular Properties

Compound Name1-[5-butyl-1-[[4-[2-(2H-tetrazol-5-yl)-3-pyridinyl]phenyl]methyl]-1,2,4-triazol-3-yl]pentan-1-one
PubChem CID19976617
Molecular FormulaC24H28N8O
Molecular Weight444.54 g/mol
Exact Mass444.24
IUPAC Name1-[5-butyl-1-[[4-[2-(2H-tetrazol-5-yl)-3-pyridinyl]phenyl]methyl]-1,2,4-triazol-3-yl]pentan-1-one
SMILESCCCCC(=O)c1nc(CCCC)n(Cc2ccc(-c3cccnc3-c3nn[nH]n3)cc2)n1
InChIInChI=1S/C24H28N8O/c1-3-5-9-20(33)23-26-21(10-6-4-2)32(29-23)16-17-11-13-18(14-12-17)19-8-7-15-25-22(19)24-27-30-31-28-24/h7-8,11-15H,3-6,9-10,16H2,1-2H3,(H,27,28,30,31)
InChIKeyKQZQXLOTGNVKGC-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

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Related Compounds

3-[4-[(5-butyl-3-phenyl-1,2,4-triazol-1-yl)methyl]phenyl]-2-(2H-tetrazol-5-yl)pyridine
CID 19976792
1-[5-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]propan-1-one
CID 19903775
3-[4-[(3-butan-2-yl-5-butyl-1,2,4-triazol-1-yl)methyl]phenyl]-2-(2H-tetrazol-5-yl)pyridine
CID 19976418
3-[4-[(3-pentyl-5-propyl-1,2,4-triazol-1-yl)methyl]phenyl]-2-(2H-tetrazol-5-yl)pyridine
CID 19976511
3-[4-[[5-butyl-3-(1,1-dimethoxypropyl)-1,2,4-triazol-1-yl]methyl]phenyl]-2-(2H-tetrazol-5-yl)pyridine
CID 19976361
1-[5-butyl-1-[[4-[2-(2H-tetrazol-5-yl)pyrrol-1-yl]phenyl]methyl]-1,2,4-triazol-3-yl]butan-1-one
CID 18994676
1-[5-pentyl-1-[[4-[3-(2H-tetrazol-5-yl)-4-pyridinyl]phenyl]methyl]-1,2,4-triazol-3-yl]propan-1-one
CID 19976250
2-[4-[(5-pentyl-3-propyl-1,2,4-triazol-1-yl)methyl]phenyl]-3-(2H-tetrazol-5-yl)pyridine
CID 19976155
2-[4-[(5-pentyl-3-phenyl-1,2,4-triazol-1-yl)methyl]phenyl]-3-(2H-tetrazol-5-yl)pyridine
CID 19976795
1-[5-butan-2-yl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]pentan-1-one
CID 19903522
3-[5-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]propanoic acid
CID 10477858
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

Frequently Asked Questions

What is the IUPAC name of 1-[5-butyl-1-[[4-[2-(2H-tetrazol-5-yl)-3-pyridinyl]phenyl]methyl]-1,2,4-triazol-3-yl]pentan-1-one?
The IUPAC name of 1-[5-butyl-1-[[4-[2-(2H-tetrazol-5-yl)-3-pyridinyl]phenyl]methyl]-1,2,4-triazol-3-yl]pentan-1-one (CID 19976617) is 1-[5-butyl-1-[[4-[2-(2H-tetrazol-5-yl)-3-pyridinyl]phenyl]methyl]-1,2,4-triazol-3-yl]pentan-1-one.
What is the SMILES notation for 1-[5-butyl-1-[[4-[2-(2H-tetrazol-5-yl)-3-pyridinyl]phenyl]methyl]-1,2,4-triazol-3-yl]pentan-1-one?
The canonical SMILES for 1-[5-butyl-1-[[4-[2-(2H-tetrazol-5-yl)-3-pyridinyl]phenyl]methyl]-1,2,4-triazol-3-yl]pentan-1-one is CCCCC(=O)c1nc(CCCC)n(Cc2ccc(-c3cccnc3-c3nn[nH]n3)cc2)n1.
What is the InChIKey of 1-[5-butyl-1-[[4-[2-(2H-tetrazol-5-yl)-3-pyridinyl]phenyl]methyl]-1,2,4-triazol-3-yl]pentan-1-one?
The InChIKey is KQZQXLOTGNVKGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N8O/c1-3-5-9-20(33)23-26-21(10-6-4-2)32(29-23)16-17-11-13-18(14-12-17)19-8-7-15-25-22(19)24-27-30-31-28-24/h7-8,11-15H,3-6,9-10,16H2,1-2H3,(H,27,28,30,31).
What are the key properties of 1-[5-butyl-1-[[4-[2-(2H-tetrazol-5-yl)-3-pyridinyl]phenyl]methyl]-1,2,4-triazol-3-yl]pentan-1-one?
1-[5-butyl-1-[[4-[2-(2H-tetrazol-5-yl)-3-pyridinyl]phenyl]methyl]-1,2,4-triazol-3-yl]pentan-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-[5-butyl-1-[[4-[2-(2H-tetrazol-5-yl)-3-pyridinyl]phenyl]methyl]-1,2,4-triazol-3-yl]pentan-1-one is sourced from PubChem (CID 19976617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).