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

C24H25N7O — CID 70200601

IUPAC2-butyl-5-but-2-ynyl-4-[[4-[3-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one
SMILESCC#CCc1nn(CCCC)c(=O)n1Cc1ccc(-c2cccc(-c3nn[nH]n3)c2)cc1
InChIInChI=1S/C24H25N7O/c1-3-5-10-22-27-31(15-6-4-2)24(32)30(22)17-18-11-13-19(14-12-18)20-8-7-9-21(16-20)23-25-28-29-26-23/h7-9,11-14,16H,4,6,10,15,17H2,1-2H3,(H,25,26,28,29)
InChIKeyQAIQZIBNTNWWDZ-UHFFFAOYSA-N
MW427.51 g/mol
LogP3.31
Rot. Bonds8

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

2-butyl-5-but-2-ynyl-4-[[4-[3-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one (PubChem CID 70200601) has the molecular formula C24H25N7O and a molecular weight of 427.51 g/mol. Its IUPAC name is 2-butyl-5-but-2-ynyl-4-[[4-[3-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-butyl-5-but-2-ynyl-4-[[4-[3-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one
PubChem CID70200601
Molecular FormulaC24H25N7O
Molecular Weight427.51 g/mol
Exact Mass427.21
IUPAC Name2-butyl-5-but-2-ynyl-4-[[4-[3-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one
SMILESCC#CCc1nn(CCCC)c(=O)n1Cc1ccc(-c2cccc(-c3nn[nH]n3)c2)cc1
InChIInChI=1S/C24H25N7O/c1-3-5-10-22-27-31(15-6-4-2)24(32)30(22)17-18-11-13-19(14-12-18)20-8-7-9-21(16-20)23-25-28-29-26-23/h7-9,11-14,16H,4,6,10,15,17H2,1-2H3,(H,25,26,28,29)
InChIKeyQAIQZIBNTNWWDZ-UHFFFAOYSA-N
XLogP3.31
TPSA94.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.51
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-butyl-5-but-2-ynyl-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
5-tert-butyl-2-pentyl-4-[[4-[3-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one
CID 70201999
5-but-2-ynyl-2-ethyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one
CID 70199827
2-heptyl-5-hexyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one
CID 70199735
2-hexyl-5-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one
CID 70201968
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
5-but-2-ynyl-2-(cyclohexylmethyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one
CID 70199728
5-ethyl-2-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one
CID 70197312
5-but-1-ynyl-2-propanoyl-4-[[4-[3-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one
CID 70201043
2-but-3-enyl-5-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one
CID 70201808
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-[(E)-but-2-enyl]-2-but-2-ynyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one
CID 70199724

Frequently Asked Questions

What is the IUPAC name of 2-butyl-5-but-2-ynyl-4-[[4-[3-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one?
The IUPAC name of 2-butyl-5-but-2-ynyl-4-[[4-[3-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one (CID 70200601) is 2-butyl-5-but-2-ynyl-4-[[4-[3-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one.
What is the SMILES notation for 2-butyl-5-but-2-ynyl-4-[[4-[3-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one?
The canonical SMILES for 2-butyl-5-but-2-ynyl-4-[[4-[3-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one is CC#CCc1nn(CCCC)c(=O)n1Cc1ccc(-c2cccc(-c3nn[nH]n3)c2)cc1.
What is the InChIKey of 2-butyl-5-but-2-ynyl-4-[[4-[3-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one?
The InChIKey is QAIQZIBNTNWWDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N7O/c1-3-5-10-22-27-31(15-6-4-2)24(32)30(22)17-18-11-13-19(14-12-18)20-8-7-9-21(16-20)23-25-28-29-26-23/h7-9,11-14,16H,4,6,10,15,17H2,1-2H3,(H,25,26,28,29).
What are the key properties of 2-butyl-5-but-2-ynyl-4-[[4-[3-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one?
2-butyl-5-but-2-ynyl-4-[[4-[3-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one has a molecular weight of 427.51 g/mol, XLogP of 3.31, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-5-but-2-ynyl-4-[[4-[3-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 70200601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).