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

C26H24N8O — CID 18701046

IUPAC[1-butyl-5-[[4-[3-(2H-tetrazol-5-yl)-2-pyridinyl]phenyl]methyl]-1,2,4-triazol-3-yl]-phenylmethanone
SMILESCCCCn1nc(C(=O)c2ccccc2)nc1Cc1ccc(-c2ncccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C26H24N8O/c1-2-3-16-34-22(28-26(31-34)24(35)20-8-5-4-6-9-20)17-18-11-13-19(14-12-18)23-21(10-7-15-27-23)25-29-32-33-30-25/h4-15H,2-3,16-17H2,1H3,(H,29,30,32,33)
InChIKeyQJDPUQWPFQOZLI-UHFFFAOYSA-N
MW464.53 g/mol
LogP4.14
Rot. Bonds9

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

[1-butyl-5-[[4-[3-(2H-tetrazol-5-yl)-2-pyridinyl]phenyl]methyl]-1,2,4-triazol-3-yl]-phenylmethanone (PubChem CID 18701046) has the molecular formula C26H24N8O and a molecular weight of 464.53 g/mol. Its IUPAC name is [1-butyl-5-[[4-[3-(2H-tetrazol-5-yl)-2-pyridinyl]phenyl]methyl]-1,2,4-triazol-3-yl]-phenylmethanone.

Molecular Properties

Compound Name[1-butyl-5-[[4-[3-(2H-tetrazol-5-yl)-2-pyridinyl]phenyl]methyl]-1,2,4-triazol-3-yl]-phenylmethanone
PubChem CID18701046
Molecular FormulaC26H24N8O
Molecular Weight464.53 g/mol
Exact Mass464.21
IUPAC Name[1-butyl-5-[[4-[3-(2H-tetrazol-5-yl)-2-pyridinyl]phenyl]methyl]-1,2,4-triazol-3-yl]-phenylmethanone
SMILESCCCCn1nc(C(=O)c2ccccc2)nc1Cc1ccc(-c2ncccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C26H24N8O/c1-2-3-16-34-22(28-26(31-34)24(35)20-8-5-4-6-9-20)17-18-11-13-19(14-12-18)23-21(10-7-15-27-23)25-29-32-33-30-25/h4-15H,2-3,16-17H2,1H3,(H,29,30,32,33)
InChIKeyQJDPUQWPFQOZLI-UHFFFAOYSA-N
XLogP4.14
TPSA115.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.53
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

1-[1-pentyl-5-[[4-[3-(2H-tetrazol-5-yl)-2-pyridinyl]phenyl]methyl]-1,2,4-triazol-3-yl]-2-phenylethanone
CID 18700583
2-[4-[(5-methyl-2-pentyl-1,2,4-triazol-3-yl)methyl]phenyl]-3-(2H-tetrazol-5-yl)pyridine
CID 18700732
2-[4-[[5-(1,1-difluorobutyl)-2-pentyl-1,2,4-triazol-3-yl]methyl]phenyl]-3-(2H-tetrazol-5-yl)pyridine
CID 18700964
[1-butyl-5-[[4-[2-(2H-tetrazol-5-yl)-3-pyridinyl]phenyl]methyl]-1,2,4-triazol-3-yl]-cyclohexylmethanone
CID 70059765
2-[4-[[5-(cyclohexylmethyl)-2-pentyl-1,2,4-triazol-3-yl]methyl]phenyl]-3-(2H-tetrazol-5-yl)pyridine
CID 18700766
4-[4-[(5-benzoyl-2-butyl-1,2,4-triazol-3-yl)methyl]phenyl]pyridine-3-carboxylic acid
CID 18701407
3-[4-[(2-pentyl-5-propyl-1,2,4-triazol-3-yl)methyl]phenyl]-2-(2H-tetrazol-5-yl)pyridine
CID 18701385
3-[4-[(2-pentyl-5-propan-2-yl-1,2,4-triazol-3-yl)methyl]phenyl]-2-(2H-tetrazol-5-yl)pyridine
CID 18700865
2-[4-[[5-(3-methylbutyl)-2-propyl-1,2,4-triazol-3-yl]methyl]phenyl]-3-(2H-tetrazol-5-yl)pyridine
CID 18701431
2-[4-[(5-pentyl-3-phenyl-1,2,4-triazol-1-yl)methyl]phenyl]-3-(2H-tetrazol-5-yl)pyridine
CID 19976795
5-[2-[4-[(5-ethyl-2-hexyl-1,2,4-triazol-3-yl)methyl]phenyl]phenyl]-2H-tetrazole
CID 19750559
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

Frequently Asked Questions

What is the IUPAC name of [1-butyl-5-[[4-[3-(2H-tetrazol-5-yl)-2-pyridinyl]phenyl]methyl]-1,2,4-triazol-3-yl]-phenylmethanone?
The IUPAC name of [1-butyl-5-[[4-[3-(2H-tetrazol-5-yl)-2-pyridinyl]phenyl]methyl]-1,2,4-triazol-3-yl]-phenylmethanone (CID 18701046) is [1-butyl-5-[[4-[3-(2H-tetrazol-5-yl)-2-pyridinyl]phenyl]methyl]-1,2,4-triazol-3-yl]-phenylmethanone.
What is the SMILES notation for [1-butyl-5-[[4-[3-(2H-tetrazol-5-yl)-2-pyridinyl]phenyl]methyl]-1,2,4-triazol-3-yl]-phenylmethanone?
The canonical SMILES for [1-butyl-5-[[4-[3-(2H-tetrazol-5-yl)-2-pyridinyl]phenyl]methyl]-1,2,4-triazol-3-yl]-phenylmethanone is CCCCn1nc(C(=O)c2ccccc2)nc1Cc1ccc(-c2ncccc2-c2nn[nH]n2)cc1.
What is the InChIKey of [1-butyl-5-[[4-[3-(2H-tetrazol-5-yl)-2-pyridinyl]phenyl]methyl]-1,2,4-triazol-3-yl]-phenylmethanone?
The InChIKey is QJDPUQWPFQOZLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N8O/c1-2-3-16-34-22(28-26(31-34)24(35)20-8-5-4-6-9-20)17-18-11-13-19(14-12-18)23-21(10-7-15-27-23)25-29-32-33-30-25/h4-15H,2-3,16-17H2,1H3,(H,29,30,32,33).
What are the key properties of [1-butyl-5-[[4-[3-(2H-tetrazol-5-yl)-2-pyridinyl]phenyl]methyl]-1,2,4-triazol-3-yl]-phenylmethanone?
[1-butyl-5-[[4-[3-(2H-tetrazol-5-yl)-2-pyridinyl]phenyl]methyl]-1,2,4-triazol-3-yl]-phenylmethanone has a molecular weight of 464.53 g/mol, XLogP of 4.14, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-butyl-5-[[4-[3-(2H-tetrazol-5-yl)-2-pyridinyl]phenyl]methyl]-1,2,4-triazol-3-yl]-phenylmethanone is sourced from PubChem (CID 18701046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).