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

C26H30N8O — CID 70059765

IUPAC[1-butyl-5-[[4-[2-(2H-tetrazol-5-yl)-3-pyridinyl]phenyl]methyl]-1,2,4-triazol-3-yl]-cyclohexylmethanone
SMILESCCCCn1nc(C(=O)C2CCCCC2)nc1Cc1ccc(-c2cccnc2-c2nn[nH]n2)cc1
InChIInChI=1S/C26H30N8O/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)21-10-7-15-27-23(21)25-29-32-33-30-25/h7,10-15,20H,2-6,8-9,16-17H2,1H3,(H,29,30,32,33)
InChIKeyJGGBLMQCRMDTPT-UHFFFAOYSA-N
MW470.58 g/mol
LogP4.67
Rot. Bonds9

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

[1-butyl-5-[[4-[2-(2H-tetrazol-5-yl)-3-pyridinyl]phenyl]methyl]-1,2,4-triazol-3-yl]-cyclohexylmethanone (PubChem CID 70059765) has the molecular formula C26H30N8O and a molecular weight of 470.58 g/mol. Its IUPAC name is [1-butyl-5-[[4-[2-(2H-tetrazol-5-yl)-3-pyridinyl]phenyl]methyl]-1,2,4-triazol-3-yl]-cyclohexylmethanone.

Molecular Properties

Compound Name[1-butyl-5-[[4-[2-(2H-tetrazol-5-yl)-3-pyridinyl]phenyl]methyl]-1,2,4-triazol-3-yl]-cyclohexylmethanone
PubChem CID70059765
Molecular FormulaC26H30N8O
Molecular Weight470.58 g/mol
Exact Mass470.25
IUPAC Name[1-butyl-5-[[4-[2-(2H-tetrazol-5-yl)-3-pyridinyl]phenyl]methyl]-1,2,4-triazol-3-yl]-cyclohexylmethanone
SMILESCCCCn1nc(C(=O)C2CCCCC2)nc1Cc1ccc(-c2cccnc2-c2nn[nH]n2)cc1
InChIInChI=1S/C26H30N8O/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)21-10-7-15-27-23(21)25-29-32-33-30-25/h7,10-15,20H,2-6,8-9,16-17H2,1H3,(H,29,30,32,33)
InChIKeyJGGBLMQCRMDTPT-UHFFFAOYSA-N
XLogP4.67
TPSA115.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.58
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

3-[4-[[2-butyl-5-(cyclohexylmethyl)-1,2,4-triazol-3-yl]methyl]phenyl]-2-(2H-tetrazol-5-yl)pyridine
CID 15292566
3-[4-[(2-pentyl-5-propyl-1,2,4-triazol-3-yl)methyl]phenyl]-2-(2H-tetrazol-5-yl)pyridine
CID 18701385
[1-butyl-5-[[4-[3-(2H-tetrazol-5-yl)-2-pyridinyl]phenyl]methyl]-1,2,4-triazol-3-yl]-phenylmethanone
CID 18701046
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-(cyclohexylmethyl)-2-pentyl-1,2,4-triazol-3-yl]methyl]phenyl]-3-(2H-tetrazol-5-yl)pyridine
CID 18700766
1-[1-pentyl-5-[[4-[3-(2H-tetrazol-5-yl)-2-pyridinyl]phenyl]methyl]-1,2,4-triazol-3-yl]-2-phenylethanone
CID 18700583
3-[4-[(2,5-dipropyl-1,2,4-triazol-3-yl)methyl]phenyl]-2-(2H-tetrazol-5-yl)pyridine
CID 18700558
(3-pentylcyclohexyl)-[1-[[4-[2-(2H-tetrazol-5-yl)-3-pyridinyl]phenyl]methyl]-1,2,4-triazol-3-yl]methanone
CID 54529279
2-[4-[(5-methyl-2-pentyl-1,2,4-triazol-3-yl)methyl]phenyl]-3-(2H-tetrazol-5-yl)pyridine
CID 18700732
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
1-[1-butyl-5-[[5-[2-(2H-tetrazol-5-yl)phenyl]-2-pyridinyl]methyl]-1,2,4-triazol-3-yl]-2-cyclohexylethanone
CID 18700492
5-[2-[4-[[5-(2-cyclohexylethyl)-2-pentyl-1,2,4-triazol-3-yl]methyl]phenyl]phenyl]-2H-tetrazole
CID 19750491

Frequently Asked Questions

What is the IUPAC name of [1-butyl-5-[[4-[2-(2H-tetrazol-5-yl)-3-pyridinyl]phenyl]methyl]-1,2,4-triazol-3-yl]-cyclohexylmethanone?
The IUPAC name of [1-butyl-5-[[4-[2-(2H-tetrazol-5-yl)-3-pyridinyl]phenyl]methyl]-1,2,4-triazol-3-yl]-cyclohexylmethanone (CID 70059765) is [1-butyl-5-[[4-[2-(2H-tetrazol-5-yl)-3-pyridinyl]phenyl]methyl]-1,2,4-triazol-3-yl]-cyclohexylmethanone.
What is the SMILES notation for [1-butyl-5-[[4-[2-(2H-tetrazol-5-yl)-3-pyridinyl]phenyl]methyl]-1,2,4-triazol-3-yl]-cyclohexylmethanone?
The canonical SMILES for [1-butyl-5-[[4-[2-(2H-tetrazol-5-yl)-3-pyridinyl]phenyl]methyl]-1,2,4-triazol-3-yl]-cyclohexylmethanone is CCCCn1nc(C(=O)C2CCCCC2)nc1Cc1ccc(-c2cccnc2-c2nn[nH]n2)cc1.
What is the InChIKey of [1-butyl-5-[[4-[2-(2H-tetrazol-5-yl)-3-pyridinyl]phenyl]methyl]-1,2,4-triazol-3-yl]-cyclohexylmethanone?
The InChIKey is JGGBLMQCRMDTPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N8O/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)21-10-7-15-27-23(21)25-29-32-33-30-25/h7,10-15,20H,2-6,8-9,16-17H2,1H3,(H,29,30,32,33).
What are the key properties of [1-butyl-5-[[4-[2-(2H-tetrazol-5-yl)-3-pyridinyl]phenyl]methyl]-1,2,4-triazol-3-yl]-cyclohexylmethanone?
[1-butyl-5-[[4-[2-(2H-tetrazol-5-yl)-3-pyridinyl]phenyl]methyl]-1,2,4-triazol-3-yl]-cyclohexylmethanone has a molecular weight of 470.58 g/mol, XLogP of 4.67, 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-[2-(2H-tetrazol-5-yl)-3-pyridinyl]phenyl]methyl]-1,2,4-triazol-3-yl]-cyclohexylmethanone is sourced from PubChem (CID 70059765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).