2-[3-butyl-5-oxo-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-1-yl]-N-methylpropanamide

C24H28N8O2 — CID 14956785

IUPAC2-[3-butyl-5-oxo-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-1-yl]-N-methylpropanamide
SMILESCCCCc1nn(C(C)C(=O)NC)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C24H28N8O2/c1-4-5-10-21-28-32(16(2)23(33)25-3)24(34)31(21)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)22-26-29-30-27-22/h6-9,11-14,16H,4-5,10,15H2,1-3H3,(H,25,33)(H,26,27,29,30)
InChIKeyLWSXBIHXAZTDKP-UHFFFAOYSA-N
MW460.54 g/mol
LogP2.59
Rot. Bonds9

About 2-[3-butyl-5-oxo-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-1-yl]-N-methylpropanamide

2-[3-butyl-5-oxo-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-1-yl]-N-methylpropanamide (PubChem CID 14956785) has the molecular formula C24H28N8O2 and a molecular weight of 460.54 g/mol. Its IUPAC name is 2-[3-butyl-5-oxo-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-1-yl]-N-methylpropanamide.

Molecular Properties

Compound Name2-[3-butyl-5-oxo-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-1-yl]-N-methylpropanamide
PubChem CID14956785
Molecular FormulaC24H28N8O2
Molecular Weight460.54 g/mol
Exact Mass460.23
IUPAC Name2-[3-butyl-5-oxo-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-1-yl]-N-methylpropanamide
SMILESCCCCc1nn(C(C)C(=O)NC)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C24H28N8O2/c1-4-5-10-21-28-32(16(2)23(33)25-3)24(34)31(21)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)22-26-29-30-27-22/h6-9,11-14,16H,4-5,10,15H2,1-3H3,(H,25,33)(H,26,27,29,30)
InChIKeyLWSXBIHXAZTDKP-UHFFFAOYSA-N
XLogP2.59
TPSA123.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.54
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

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CID 3749
SC 51316
CID 131654
5-butyl-2-(2-phenylethyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one
CID 10140613
5-butyl-2-pentyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one
CID 10160805
SR-49498
CID 68617604
2-[cyclohexyl-[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]amino]-N-cyclopentylpropanamide
CID 5018540
2-butan-2-yl-5-butyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one
CID 9845644
5-butyl-2-tert-butyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one
CID 10113613
5-butyl-2-(2-cyclohexylethyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one
CID 10140958
5-butyl-2-octyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one
CID 10141058
2-Benzyl-5-butyl-4-[2''-(1H-tetrazol-5-yl)-biphenyl-4-ylmethyl]-2,4-dihydro-[1,2,4]triazol-3-one
CID 10183373
5-butyl-2-propan-2-yl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one
CID 10202093

Frequently Asked Questions

What is the IUPAC name of 2-[3-butyl-5-oxo-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-1-yl]-N-methylpropanamide?
The IUPAC name of 2-[3-butyl-5-oxo-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-1-yl]-N-methylpropanamide (CID 14956785) is 2-[3-butyl-5-oxo-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-1-yl]-N-methylpropanamide.
What is the SMILES notation for 2-[3-butyl-5-oxo-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-1-yl]-N-methylpropanamide?
The canonical SMILES for 2-[3-butyl-5-oxo-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-1-yl]-N-methylpropanamide is CCCCc1nn(C(C)C(=O)NC)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.
What is the InChIKey of 2-[3-butyl-5-oxo-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-1-yl]-N-methylpropanamide?
The InChIKey is LWSXBIHXAZTDKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N8O2/c1-4-5-10-21-28-32(16(2)23(33)25-3)24(34)31(21)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)22-26-29-30-27-22/h6-9,11-14,16H,4-5,10,15H2,1-3H3,(H,25,33)(H,26,27,29,30).
What are the key properties of 2-[3-butyl-5-oxo-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-1-yl]-N-methylpropanamide?
2-[3-butyl-5-oxo-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-1-yl]-N-methylpropanamide has a molecular weight of 460.54 g/mol, XLogP of 2.59, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-butyl-5-oxo-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-1-yl]-N-methylpropanamide is sourced from PubChem (CID 14956785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).