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

C24H27N7O3 — CID 14951064

IUPACethyl 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)OCC)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C24H27N7O3/c1-3-5-10-21-27-31(16-22(32)34-4-2)24(33)30(21)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)23-25-28-29-26-23/h6-9,11-14H,3-5,10,15-16H2,1-2H3,(H,25,26,28,29)
InChIKeyOAFUQLPTEOVNTI-UHFFFAOYSA-N
MW461.53 g/mol
LogP2.85
Rot. Bonds10

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

ethyl 2-[3-butyl-5-oxo-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-1-yl]acetate (PubChem CID 14951064) has the molecular formula C24H27N7O3 and a molecular weight of 461.53 g/mol. Its IUPAC name is ethyl 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 Nameethyl 2-[3-butyl-5-oxo-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-1-yl]acetate
PubChem CID14951064
Molecular FormulaC24H27N7O3
Molecular Weight461.53 g/mol
Exact Mass461.22
IUPAC Nameethyl 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)OCC)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C24H27N7O3/c1-3-5-10-21-27-31(16-22(32)34-4-2)24(33)30(21)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)23-25-28-29-26-23/h6-9,11-14H,3-5,10,15-16H2,1-2H3,(H,25,26,28,29)
InChIKeyOAFUQLPTEOVNTI-UHFFFAOYSA-N
XLogP2.85
TPSA120.58 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.53
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 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 ethyl 2-[3-butyl-5-oxo-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-1-yl]acetate (CID 14951064) is ethyl 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 ethyl 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 ethyl 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)OCC)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.
What is the InChIKey of ethyl 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 OAFUQLPTEOVNTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N7O3/c1-3-5-10-21-27-31(16-22(32)34-4-2)24(33)30(21)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)23-25-28-29-26-23/h6-9,11-14H,3-5,10,15-16H2,1-2H3,(H,25,26,28,29).
What are the key properties of ethyl 2-[3-butyl-5-oxo-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-1-yl]acetate?
ethyl 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 461.53 g/mol, XLogP of 2.85, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 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 14951064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).