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

C27H32N8O — CID 18700492

IUPAC1-[1-butyl-5-[[5-[2-(2H-tetrazol-5-yl)phenyl]-2-pyridinyl]methyl]-1,2,4-triazol-3-yl]-2-cyclohexylethanone
SMILESCCCCn1nc(C(=O)CC2CCCCC2)nc1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cn1
InChIInChI=1S/C27H32N8O/c1-2-3-15-35-25(29-27(32-35)24(36)16-19-9-5-4-6-10-19)17-21-14-13-20(18-28-21)22-11-7-8-12-23(22)26-30-33-34-31-26/h7-8,11-14,18-19H,2-6,9-10,15-17H2,1H3,(H,30,31,33,34)
InChIKeyYBQPTVKSPFYRAC-UHFFFAOYSA-N
MW484.61 g/mol
LogP5.06
Rot. Bonds10

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

1-[1-butyl-5-[[5-[2-(2H-tetrazol-5-yl)phenyl]-2-pyridinyl]methyl]-1,2,4-triazol-3-yl]-2-cyclohexylethanone (PubChem CID 18700492) has the molecular formula C27H32N8O and a molecular weight of 484.61 g/mol. Its IUPAC name is 1-[1-butyl-5-[[5-[2-(2H-tetrazol-5-yl)phenyl]-2-pyridinyl]methyl]-1,2,4-triazol-3-yl]-2-cyclohexylethanone.

Molecular Properties

Compound Name1-[1-butyl-5-[[5-[2-(2H-tetrazol-5-yl)phenyl]-2-pyridinyl]methyl]-1,2,4-triazol-3-yl]-2-cyclohexylethanone
PubChem CID18700492
Molecular FormulaC27H32N8O
Molecular Weight484.61 g/mol
Exact Mass484.27
IUPAC Name1-[1-butyl-5-[[5-[2-(2H-tetrazol-5-yl)phenyl]-2-pyridinyl]methyl]-1,2,4-triazol-3-yl]-2-cyclohexylethanone
SMILESCCCCn1nc(C(=O)CC2CCCCC2)nc1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cn1
InChIInChI=1S/C27H32N8O/c1-2-3-15-35-25(29-27(32-35)24(36)16-19-9-5-4-6-10-19)17-21-14-13-20(18-28-21)22-11-7-8-12-23(22)26-30-33-34-31-26/h7-8,11-14,18-19H,2-6,9-10,15-17H2,1H3,(H,30,31,33,34)
InChIKeyYBQPTVKSPFYRAC-UHFFFAOYSA-N
XLogP5.06
TPSA115.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.61
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-[1-butyl-5-[[5-[2-(2H-tetrazol-5-yl)phenyl]-2-pyridinyl]methyl]-1,2,4-triazol-3-yl]-2-cyclohexylethanone with MolForge

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Launch Full Analysis

Related Compounds

2-[[2-butyl-5-(cyclohexylmethyl)-1,2,4-triazol-3-yl]methyl]-5-[2-(2H-tetrazol-5-yl)phenyl]pyridine
CID 18700800
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
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
5-[2-[4-[[5-(2-cyclohexylethyl)-2-pentyl-1,2,4-triazol-3-yl]methyl]phenyl]phenyl]-2H-tetrazole
CID 19750491
[1-butyl-5-[[4-[2-(2H-tetrazol-5-yl)-3-pyridinyl]phenyl]methyl]-1,2,4-triazol-3-yl]-cyclohexylmethanone
CID 70059765
2-[6-[(5-pentanoyl-2-pentyl-1,2,4-triazol-3-yl)methyl]-3-pyridinyl]benzoic acid
CID 18700846
phenyl-[5-propyl-1-[[5-[2-(2H-tetrazol-5-yl)phenyl]-2-pyridinyl]methyl]-1,2,4-triazol-3-yl]methanone
CID 19976381
1-[1-pentyl-5-[[4-[3-(2H-tetrazol-5-yl)-2-pyridinyl]phenyl]methyl]-1,2,4-triazol-3-yl]-2-phenylethanone
CID 18700583
1-[1-cyclohexyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]propan-1-one
CID 19749794
[1-butyl-5-[[4-[3-(2H-tetrazol-5-yl)-2-pyridinyl]phenyl]methyl]-1,2,4-triazol-3-yl]-phenylmethanone
CID 18701046
2-[4-[[5-(cyclohexylmethyl)-2-pentyl-1,2,4-triazol-3-yl]methyl]phenyl]-3-(2H-tetrazol-5-yl)pyridine
CID 18700766

Frequently Asked Questions

What is the IUPAC name of 1-[1-butyl-5-[[5-[2-(2H-tetrazol-5-yl)phenyl]-2-pyridinyl]methyl]-1,2,4-triazol-3-yl]-2-cyclohexylethanone?
The IUPAC name of 1-[1-butyl-5-[[5-[2-(2H-tetrazol-5-yl)phenyl]-2-pyridinyl]methyl]-1,2,4-triazol-3-yl]-2-cyclohexylethanone (CID 18700492) is 1-[1-butyl-5-[[5-[2-(2H-tetrazol-5-yl)phenyl]-2-pyridinyl]methyl]-1,2,4-triazol-3-yl]-2-cyclohexylethanone.
What is the SMILES notation for 1-[1-butyl-5-[[5-[2-(2H-tetrazol-5-yl)phenyl]-2-pyridinyl]methyl]-1,2,4-triazol-3-yl]-2-cyclohexylethanone?
The canonical SMILES for 1-[1-butyl-5-[[5-[2-(2H-tetrazol-5-yl)phenyl]-2-pyridinyl]methyl]-1,2,4-triazol-3-yl]-2-cyclohexylethanone is CCCCn1nc(C(=O)CC2CCCCC2)nc1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cn1.
What is the InChIKey of 1-[1-butyl-5-[[5-[2-(2H-tetrazol-5-yl)phenyl]-2-pyridinyl]methyl]-1,2,4-triazol-3-yl]-2-cyclohexylethanone?
The InChIKey is YBQPTVKSPFYRAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N8O/c1-2-3-15-35-25(29-27(32-35)24(36)16-19-9-5-4-6-10-19)17-21-14-13-20(18-28-21)22-11-7-8-12-23(22)26-30-33-34-31-26/h7-8,11-14,18-19H,2-6,9-10,15-17H2,1H3,(H,30,31,33,34).
What are the key properties of 1-[1-butyl-5-[[5-[2-(2H-tetrazol-5-yl)phenyl]-2-pyridinyl]methyl]-1,2,4-triazol-3-yl]-2-cyclohexylethanone?
1-[1-butyl-5-[[5-[2-(2H-tetrazol-5-yl)phenyl]-2-pyridinyl]methyl]-1,2,4-triazol-3-yl]-2-cyclohexylethanone has a molecular weight of 484.61 g/mol, XLogP of 5.06, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-butyl-5-[[5-[2-(2H-tetrazol-5-yl)phenyl]-2-pyridinyl]methyl]-1,2,4-triazol-3-yl]-2-cyclohexylethanone is sourced from PubChem (CID 18700492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).