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

C23H25N7O2 — CID 20604667

IUPAC5-butyl-2-(2-oxopropyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one
SMILESCCCCc1nn(CC(C)=O)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C23H25N7O2/c1-3-4-9-21-26-30(14-16(2)31)23(32)29(21)15-17-10-12-18(13-11-17)19-7-5-6-8-20(19)22-24-27-28-25-22/h5-8,10-13H,3-4,9,14-15H2,1-2H3,(H,24,25,27,28)
InChIKeyOBVLFVPUSRZNKP-UHFFFAOYSA-N
MW431.50 g/mol
LogP2.87
Rot. Bonds9

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

5-butyl-2-(2-oxopropyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one (PubChem CID 20604667) has the molecular formula C23H25N7O2 and a molecular weight of 431.50 g/mol. Its IUPAC name is 5-butyl-2-(2-oxopropyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-butyl-2-(2-oxopropyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one
PubChem CID20604667
Molecular FormulaC23H25N7O2
Molecular Weight431.50 g/mol
Exact Mass431.21
IUPAC Name5-butyl-2-(2-oxopropyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one
SMILESCCCCc1nn(CC(C)=O)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C23H25N7O2/c1-3-4-9-21-26-30(14-16(2)31)23(32)29(21)15-17-10-12-18(13-11-17)19-7-5-6-8-20(19)22-24-27-28-25-22/h5-8,10-13H,3-4,9,14-15H2,1-2H3,(H,24,25,27,28)
InChIKeyOBVLFVPUSRZNKP-UHFFFAOYSA-N
XLogP2.87
TPSA111.35 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.50
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Related Compounds

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
3-[3-butyl-5-oxo-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-1-yl]propyl N-methyl-N-phenylcarbamate
CID 14956807
methyl 2-[[3-butyl-5-oxo-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-1-yl]methyl]benzoate
CID 19939367
5-butyl-2-(naphthalen-1-ylmethyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one
CID 14956802
5-octyl-2-pentanoyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one
CID 70201844
5-butyl-2-(2,6-dichlorophenyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one
CID 14956762
2-benzoyl-5-pentyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one
CID 70201352
2-butanoyl-5-hexyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one
CID 10162443
2-butyl-7-(4-fluorophenyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 15230389
5-pentyl-2-propan-2-yl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one
CID 10203051
methyl 2-[3-butyl-5-oxo-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-1-yl]benzoate
CID 14956758

Frequently Asked Questions

What is the IUPAC name of 5-butyl-2-(2-oxopropyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one?
The IUPAC name of 5-butyl-2-(2-oxopropyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one (CID 20604667) is 5-butyl-2-(2-oxopropyl)-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-(2-oxopropyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one?
The canonical SMILES for 5-butyl-2-(2-oxopropyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one is CCCCc1nn(CC(C)=O)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.
What is the InChIKey of 5-butyl-2-(2-oxopropyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one?
The InChIKey is OBVLFVPUSRZNKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N7O2/c1-3-4-9-21-26-30(14-16(2)31)23(32)29(21)15-17-10-12-18(13-11-17)19-7-5-6-8-20(19)22-24-27-28-25-22/h5-8,10-13H,3-4,9,14-15H2,1-2H3,(H,24,25,27,28).
What are the key properties of 5-butyl-2-(2-oxopropyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one?
5-butyl-2-(2-oxopropyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one has a molecular weight of 431.50 g/mol, XLogP of 2.87, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-2-(2-oxopropyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 20604667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).