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

C26H26N8O — CID 14956760

IUPAC2-(2-aminophenyl)-5-butyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one
SMILESCCCCc1nn(-c2ccccc2N)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C26H26N8O/c1-2-3-12-24-30-34(23-11-7-6-10-22(23)27)26(35)33(24)17-18-13-15-19(16-14-18)20-8-4-5-9-21(20)25-28-31-32-29-25/h4-11,13-16H,2-3,12,17,27H2,1H3,(H,28,29,31,32)
InChIKeyKRMMBTBPMGPMDD-UHFFFAOYSA-N
MW466.55 g/mol
LogP3.85
Rot. Bonds8

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

2-(2-aminophenyl)-5-butyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one (PubChem CID 14956760) has the molecular formula C26H26N8O and a molecular weight of 466.55 g/mol. Its IUPAC name is 2-(2-aminophenyl)-5-butyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-(2-aminophenyl)-5-butyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one
PubChem CID14956760
Molecular FormulaC26H26N8O
Molecular Weight466.55 g/mol
Exact Mass466.22
IUPAC Name2-(2-aminophenyl)-5-butyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one
SMILESCCCCc1nn(-c2ccccc2N)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C26H26N8O/c1-2-3-12-24-30-34(23-11-7-6-10-22(23)27)26(35)33(24)17-18-13-15-19(16-14-18)20-8-4-5-9-21(20)25-28-31-32-29-25/h4-11,13-16H,2-3,12,17,27H2,1H3,(H,28,29,31,32)
InChIKeyKRMMBTBPMGPMDD-UHFFFAOYSA-N
XLogP3.85
TPSA120.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.55
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-aminophenyl)-5-butyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one?
The IUPAC name of 2-(2-aminophenyl)-5-butyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one (CID 14956760) is 2-(2-aminophenyl)-5-butyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one.
What is the SMILES notation for 2-(2-aminophenyl)-5-butyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one?
The canonical SMILES for 2-(2-aminophenyl)-5-butyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one is CCCCc1nn(-c2ccccc2N)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.
What is the InChIKey of 2-(2-aminophenyl)-5-butyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one?
The InChIKey is KRMMBTBPMGPMDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N8O/c1-2-3-12-24-30-34(23-11-7-6-10-22(23)27)26(35)33(24)17-18-13-15-19(16-14-18)20-8-4-5-9-21(20)25-28-31-32-29-25/h4-11,13-16H,2-3,12,17,27H2,1H3,(H,28,29,31,32).
What are the key properties of 2-(2-aminophenyl)-5-butyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one?
2-(2-aminophenyl)-5-butyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one has a molecular weight of 466.55 g/mol, XLogP of 3.85, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminophenyl)-5-butyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 14956760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).