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

C23H25N7O3 — CID 14956784

IUPACmethyl 2-[3-butyl-5-oxo-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-1-yl]acetate
SMILESCCCCc1nn(CC(=O)OC)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C23H25N7O3/c1-3-4-9-20-26-30(15-21(31)33-2)23(32)29(20)14-16-10-12-17(13-11-16)18-7-5-6-8-19(18)22-24-27-28-25-22/h5-8,10-13H,3-4,9,14-15H2,1-2H3,(H,24,25,27,28)
InChIKeyUIRFKGCJWQLGDF-UHFFFAOYSA-N
MW447.50 g/mol
LogP2.46
Rot. Bonds9

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

methyl 2-[3-butyl-5-oxo-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-1-yl]acetate (PubChem CID 14956784) has the molecular formula C23H25N7O3 and a molecular weight of 447.50 g/mol. Its IUPAC name is methyl 2-[3-butyl-5-oxo-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-butyl-5-oxo-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-1-yl]acetate
PubChem CID14956784
Molecular FormulaC23H25N7O3
Molecular Weight447.50 g/mol
Exact Mass447.20
IUPAC Namemethyl 2-[3-butyl-5-oxo-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-1-yl]acetate
SMILESCCCCc1nn(CC(=O)OC)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C23H25N7O3/c1-3-4-9-20-26-30(15-21(31)33-2)23(32)29(20)14-16-10-12-17(13-11-16)18-7-5-6-8-19(18)22-24-27-28-25-22/h5-8,10-13H,3-4,9,14-15H2,1-2H3,(H,24,25,27,28)
InChIKeyUIRFKGCJWQLGDF-UHFFFAOYSA-N
XLogP2.46
TPSA120.58 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.50
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-butyl-5-oxo-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-1-yl]acetate?
The IUPAC name of methyl 2-[3-butyl-5-oxo-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-1-yl]acetate (CID 14956784) is methyl 2-[3-butyl-5-oxo-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-1-yl]acetate.
What is the SMILES notation for methyl 2-[3-butyl-5-oxo-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-1-yl]acetate?
The canonical SMILES for methyl 2-[3-butyl-5-oxo-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-1-yl]acetate is CCCCc1nn(CC(=O)OC)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.
What is the InChIKey of methyl 2-[3-butyl-5-oxo-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-1-yl]acetate?
The InChIKey is UIRFKGCJWQLGDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N7O3/c1-3-4-9-20-26-30(15-21(31)33-2)23(32)29(20)14-16-10-12-17(13-11-16)18-7-5-6-8-19(18)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 methyl 2-[3-butyl-5-oxo-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-1-yl]acetate?
methyl 2-[3-butyl-5-oxo-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-1-yl]acetate has a molecular weight of 447.50 g/mol, XLogP of 2.46, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-butyl-5-oxo-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-1-yl]acetate is sourced from PubChem (CID 14956784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).