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

C23H21N7O2 — CID 70201043

IUPAC5-but-1-ynyl-2-propanoyl-4-[[4-[3-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one
SMILESCCC#Cc1nn(C(=O)CC)c(=O)n1Cc1ccc(-c2cccc(-c3nn[nH]n3)c2)cc1
InChIInChI=1S/C23H21N7O2/c1-3-5-9-20-26-30(21(31)4-2)23(32)29(20)15-16-10-12-17(13-11-16)18-7-6-8-19(14-18)22-24-27-28-25-22/h6-8,10-14H,3-4,15H2,1-2H3,(H,24,25,27,28)
InChIKeyXJAHBLQMPBRDRJ-UHFFFAOYSA-N
MW427.47 g/mol
LogP2.75
Rot. Bonds5

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

5-but-1-ynyl-2-propanoyl-4-[[4-[3-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one (PubChem CID 70201043) has the molecular formula C23H21N7O2 and a molecular weight of 427.47 g/mol. Its IUPAC name is 5-but-1-ynyl-2-propanoyl-4-[[4-[3-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-but-1-ynyl-2-propanoyl-4-[[4-[3-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one
PubChem CID70201043
Molecular FormulaC23H21N7O2
Molecular Weight427.47 g/mol
Exact Mass427.18
IUPAC Name5-but-1-ynyl-2-propanoyl-4-[[4-[3-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one
SMILESCCC#Cc1nn(C(=O)CC)c(=O)n1Cc1ccc(-c2cccc(-c3nn[nH]n3)c2)cc1
InChIInChI=1S/C23H21N7O2/c1-3-5-9-20-26-30(21(31)4-2)23(32)29(20)15-16-10-12-17(13-11-16)18-7-6-8-19(14-18)22-24-27-28-25-22/h6-8,10-14H,3-4,15H2,1-2H3,(H,24,25,27,28)
InChIKeyXJAHBLQMPBRDRJ-UHFFFAOYSA-N
XLogP2.75
TPSA111.35 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.47
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

2-butanoyl-5-but-1-ynyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one
CID 70197571
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-tert-butyl-2-pentyl-4-[[4-[3-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one
CID 70201999
5-hexyl-2-propyl-4-[[4-[3-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one
CID 70201195
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-octyl-2-pentanoyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one
CID 70201844
2-[4-[(3-but-1-ynyl-1-octyl-5-oxo-1,2,4-triazol-4-yl)methyl]phenyl]benzoic acid
CID 91395751
1-propanoyl-4-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one
CID 19741156
2-butanoyl-5-hexyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one
CID 10162443
5-[3-[4-[(5-but-1-enyl-3-propyl-1,2,4-triazol-1-yl)methyl]phenyl]phenyl]-2H-tetrazole
CID 54396042
3-[[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]methyl]-1-propanoyl-4-propylimidazol-2-one
CID 67910659
2-benzoyl-5-[(E)-but-1-enyl]-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one
CID 70200607

Frequently Asked Questions

What is the IUPAC name of 5-but-1-ynyl-2-propanoyl-4-[[4-[3-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one?
The IUPAC name of 5-but-1-ynyl-2-propanoyl-4-[[4-[3-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one (CID 70201043) is 5-but-1-ynyl-2-propanoyl-4-[[4-[3-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one.
What is the SMILES notation for 5-but-1-ynyl-2-propanoyl-4-[[4-[3-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one?
The canonical SMILES for 5-but-1-ynyl-2-propanoyl-4-[[4-[3-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one is CCC#Cc1nn(C(=O)CC)c(=O)n1Cc1ccc(-c2cccc(-c3nn[nH]n3)c2)cc1.
What is the InChIKey of 5-but-1-ynyl-2-propanoyl-4-[[4-[3-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one?
The InChIKey is XJAHBLQMPBRDRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N7O2/c1-3-5-9-20-26-30(21(31)4-2)23(32)29(20)15-16-10-12-17(13-11-16)18-7-6-8-19(14-18)22-24-27-28-25-22/h6-8,10-14H,3-4,15H2,1-2H3,(H,24,25,27,28).
What are the key properties of 5-but-1-ynyl-2-propanoyl-4-[[4-[3-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one?
5-but-1-ynyl-2-propanoyl-4-[[4-[3-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one has a molecular weight of 427.47 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-but-1-ynyl-2-propanoyl-4-[[4-[3-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 70201043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).