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

C25H31N7O — CID 70201999

IUPAC5-tert-butyl-2-pentyl-4-[[4-[3-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one
SMILESCCCCCn1nc(C(C)(C)C)n(Cc2ccc(-c3cccc(-c4nn[nH]n4)c3)cc2)c1=O
InChIInChI=1S/C25H31N7O/c1-5-6-7-15-32-24(33)31(23(28-32)25(2,3)4)17-18-11-13-19(14-12-18)20-9-8-10-21(16-20)22-26-29-30-27-22/h8-14,16H,5-7,15,17H2,1-4H3,(H,26,27,29,30)
InChIKeyURJPVWFQGKZFEF-UHFFFAOYSA-N
MW445.57 g/mol
LogP4.43
Rot. Bonds8

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

5-tert-butyl-2-pentyl-4-[[4-[3-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one (PubChem CID 70201999) has the molecular formula C25H31N7O and a molecular weight of 445.57 g/mol. Its IUPAC name is 5-tert-butyl-2-pentyl-4-[[4-[3-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-tert-butyl-2-pentyl-4-[[4-[3-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one
PubChem CID70201999
Molecular FormulaC25H31N7O
Molecular Weight445.57 g/mol
Exact Mass445.26
IUPAC Name5-tert-butyl-2-pentyl-4-[[4-[3-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one
SMILESCCCCCn1nc(C(C)(C)C)n(Cc2ccc(-c3cccc(-c4nn[nH]n4)c3)cc2)c1=O
InChIInChI=1S/C25H31N7O/c1-5-6-7-15-32-24(33)31(23(28-32)25(2,3)4)17-18-11-13-19(14-12-18)20-9-8-10-21(16-20)22-26-29-30-27-22/h8-14,16H,5-7,15,17H2,1-4H3,(H,26,27,29,30)
InChIKeyURJPVWFQGKZFEF-UHFFFAOYSA-N
XLogP4.43
TPSA94.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.57
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Related Compounds

5-hexyl-2-propyl-4-[[4-[3-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one
CID 70201195
2-butyl-5-but-2-ynyl-4-[[4-[3-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one
CID 70200601
5-but-1-enyl-2-but-3-enyl-4-[[4-[3-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one
CID 70199952
2-hexyl-5-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one
CID 70201968
2-heptyl-5-hexyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one
CID 70199735
5-but-1-ynyl-2-propanoyl-4-[[4-[3-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one
CID 70201043
5-but-1-enyl-2-butyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one
CID 70200536
5-ethyl-2-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one
CID 70197312
2-(2-cyclohexylethyl)-5-pentyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one
CID 70202044
5-[3-[4-[(5-but-1-enyl-3-propyl-1,2,4-triazol-1-yl)methyl]phenyl]phenyl]-2H-tetrazole
CID 54396042
5-butyl-2-(naphthalen-1-ylmethyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one
CID 14956802
2-but-3-enyl-5-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one
CID 70201808

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-2-pentyl-4-[[4-[3-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one?
The IUPAC name of 5-tert-butyl-2-pentyl-4-[[4-[3-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one (CID 70201999) is 5-tert-butyl-2-pentyl-4-[[4-[3-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one.
What is the SMILES notation for 5-tert-butyl-2-pentyl-4-[[4-[3-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one?
The canonical SMILES for 5-tert-butyl-2-pentyl-4-[[4-[3-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one is CCCCCn1nc(C(C)(C)C)n(Cc2ccc(-c3cccc(-c4nn[nH]n4)c3)cc2)c1=O.
What is the InChIKey of 5-tert-butyl-2-pentyl-4-[[4-[3-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one?
The InChIKey is URJPVWFQGKZFEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N7O/c1-5-6-7-15-32-24(33)31(23(28-32)25(2,3)4)17-18-11-13-19(14-12-18)20-9-8-10-21(16-20)22-26-29-30-27-22/h8-14,16H,5-7,15,17H2,1-4H3,(H,26,27,29,30).
What are the key properties of 5-tert-butyl-2-pentyl-4-[[4-[3-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one?
5-tert-butyl-2-pentyl-4-[[4-[3-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one has a molecular weight of 445.57 g/mol, XLogP of 4.43, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2-pentyl-4-[[4-[3-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 70201999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).