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

C26H33N7O — CID 10226439

IUPAC5-butyl-2-hexyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one
SMILESCCCCCCn1nc(CCCC)n(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c1=O
InChIInChI=1S/C26H33N7O/c1-3-5-7-10-18-33-26(34)32(24(29-33)13-6-4-2)19-20-14-16-21(17-15-20)22-11-8-9-12-23(22)25-27-30-31-28-25/h8-9,11-12,14-17H,3-7,10,13,18-19H2,1-2H3,(H,27,28,30,31)
InChIKeyKOKLHTAATCAYDT-UHFFFAOYSA-N
MW459.60 g/mol
LogP4.86
Rot. Bonds12

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

5-butyl-2-hexyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one (PubChem CID 10226439) has the molecular formula C26H33N7O and a molecular weight of 459.60 g/mol. Its IUPAC name is 5-butyl-2-hexyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-butyl-2-hexyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one
PubChem CID10226439
Molecular FormulaC26H33N7O
Molecular Weight459.60 g/mol
Exact Mass459.27
IUPAC Name5-butyl-2-hexyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one
SMILESCCCCCCn1nc(CCCC)n(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c1=O
InChIInChI=1S/C26H33N7O/c1-3-5-7-10-18-33-26(34)32(24(29-33)13-6-4-2)19-20-14-16-21(17-15-20)22-11-8-9-12-23(22)25-27-30-31-28-25/h8-9,11-12,14-17H,3-7,10,13,18-19H2,1-2H3,(H,27,28,30,31)
InChIKeyKOKLHTAATCAYDT-UHFFFAOYSA-N
XLogP4.86
TPSA94.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.60
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-butyl-2-hexyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one?
The IUPAC name of 5-butyl-2-hexyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one (CID 10226439) is 5-butyl-2-hexyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one.
What is the SMILES notation for 5-butyl-2-hexyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one?
The canonical SMILES for 5-butyl-2-hexyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one is CCCCCCn1nc(CCCC)n(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c1=O.
What is the InChIKey of 5-butyl-2-hexyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one?
The InChIKey is KOKLHTAATCAYDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N7O/c1-3-5-7-10-18-33-26(34)32(24(29-33)13-6-4-2)19-20-14-16-21(17-15-20)22-11-8-9-12-23(22)25-27-30-31-28-25/h8-9,11-12,14-17H,3-7,10,13,18-19H2,1-2H3,(H,27,28,30,31).
What are the key properties of 5-butyl-2-hexyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one?
5-butyl-2-hexyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one has a molecular weight of 459.60 g/mol, XLogP of 4.86, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-2-hexyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 10226439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).