N-butyl-1-(2,2-dimethylpropyl)-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazole-3-carboxamide

C26H32N8O — CID 67917661

IUPACN-butyl-1-(2,2-dimethylpropyl)-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazole-3-carboxamide
SMILESCCCCNC(=O)c1nc(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)n(CC(C)(C)C)n1
InChIInChI=1S/C26H32N8O/c1-5-6-15-27-25(35)24-28-22(34(31-24)17-26(2,3)4)16-18-11-13-19(14-12-18)20-9-7-8-10-21(20)23-29-32-33-30-23/h7-14H,5-6,15-17H2,1-4H3,(H,27,35)(H,29,30,32,33)
InChIKeyMNCXYAUQTOOXDH-UHFFFAOYSA-N
MW472.60 g/mol
LogP4.29
Rot. Bonds9

About N-butyl-1-(2,2-dimethylpropyl)-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazole-3-carboxamide

N-butyl-1-(2,2-dimethylpropyl)-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazole-3-carboxamide (PubChem CID 67917661) has the molecular formula C26H32N8O and a molecular weight of 472.60 g/mol. Its IUPAC name is N-butyl-1-(2,2-dimethylpropyl)-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound NameN-butyl-1-(2,2-dimethylpropyl)-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazole-3-carboxamide
PubChem CID67917661
Molecular FormulaC26H32N8O
Molecular Weight472.60 g/mol
Exact Mass472.27
IUPAC NameN-butyl-1-(2,2-dimethylpropyl)-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazole-3-carboxamide
SMILESCCCCNC(=O)c1nc(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)n(CC(C)(C)C)n1
InChIInChI=1S/C26H32N8O/c1-5-6-15-27-25(35)24-28-22(34(31-24)17-26(2,3)4)16-18-11-13-19(14-12-18)20-9-7-8-10-21(20)23-29-32-33-30-23/h7-14H,5-6,15-17H2,1-4H3,(H,27,35)(H,29,30,32,33)
InChIKeyMNCXYAUQTOOXDH-UHFFFAOYSA-N
XLogP4.29
TPSA114.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.60
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-cyclohexyl-1-(2,2-dimethylpropyl)-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazole-3-carboxamide
CID 67917788
N-ethyl-1-propan-2-yl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazole-3-carboxamide
CID 67917467
1-[1-[(E)-but-2-enyl]-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]pentan-1-one
CID 19750382
2-hydroxy-4-phenyl-3-[[1-propyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazole-3-carbonyl]amino]butanoic acid
CID 67390223
N,5-dibutyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-3-carboxamide
CID 19799553
5-[2-[4-[(5-ethyl-2-hexyl-1,2,4-triazol-3-yl)methyl]phenyl]phenyl]-2H-tetrazole
CID 19750559
1-[5-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]propan-1-one
CID 19903775
N,1-di(propan-2-yl)-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazole-3-carboxamide
CID 67917420
5-[2-[4-[[5-(1,1-difluoropropyl)-2-hexyl-1,2,4-triazol-3-yl]methyl]phenyl]phenyl]-2H-tetrazole
CID 19750068
5-[2-[4-[[2-(2,2-dimethylpropyl)-5-[1,1-di(propan-2-yloxy)ethyl]-1,2,4-triazol-3-yl]methyl]phenyl]phenyl]-2H-tetrazole;5-[2-[4-[[2-(2,2-dimethylpropyl)-5-[1,1-di(propan-2-yloxy)propyl]-1,2,4-triazol-3-yl]methyl]phenyl]phenyl]-2H-tetrazole
CID 88508158
5-[2-[4-[(2-tert-butyl-5-pentyl-1,2,4-triazol-3-yl)methyl]phenyl]phenyl]-2H-tetrazole
CID 19750672
methyl 1-butyl-5-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-4-carboxylate
CID 10622529

Frequently Asked Questions

What is the IUPAC name of N-butyl-1-(2,2-dimethylpropyl)-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazole-3-carboxamide?
The IUPAC name of N-butyl-1-(2,2-dimethylpropyl)-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazole-3-carboxamide (CID 67917661) is N-butyl-1-(2,2-dimethylpropyl)-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for N-butyl-1-(2,2-dimethylpropyl)-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazole-3-carboxamide?
The canonical SMILES for N-butyl-1-(2,2-dimethylpropyl)-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazole-3-carboxamide is CCCCNC(=O)c1nc(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)n(CC(C)(C)C)n1.
What is the InChIKey of N-butyl-1-(2,2-dimethylpropyl)-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazole-3-carboxamide?
The InChIKey is MNCXYAUQTOOXDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N8O/c1-5-6-15-27-25(35)24-28-22(34(31-24)17-26(2,3)4)16-18-11-13-19(14-12-18)20-9-7-8-10-21(20)23-29-32-33-30-23/h7-14H,5-6,15-17H2,1-4H3,(H,27,35)(H,29,30,32,33).
What are the key properties of N-butyl-1-(2,2-dimethylpropyl)-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazole-3-carboxamide?
N-butyl-1-(2,2-dimethylpropyl)-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazole-3-carboxamide has a molecular weight of 472.60 g/mol, XLogP of 4.29, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-1-(2,2-dimethylpropyl)-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 67917661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).