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

C26H31N7O3 — CID 14956789

IUPACmethyl 2-[3-butyl-5-oxo-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-1-yl]-3-methylbutanoate
SMILESCCCCc1nn(C(C(=O)OC)C(C)C)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C26H31N7O3/c1-5-6-11-22-29-33(23(17(2)3)25(34)36-4)26(35)32(22)16-18-12-14-19(15-13-18)20-9-7-8-10-21(20)24-27-30-31-28-24/h7-10,12-15,17,23H,5-6,11,16H2,1-4H3,(H,27,28,30,31)
InChIKeyIXFBVYXKLIHYTD-UHFFFAOYSA-N
MW489.58 g/mol
LogP3.65
Rot. Bonds10

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

methyl 2-[3-butyl-5-oxo-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-1-yl]-3-methylbutanoate (PubChem CID 14956789) has the molecular formula C26H31N7O3 and a molecular weight of 489.58 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]-3-methylbutanoate.

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]-3-methylbutanoate
PubChem CID14956789
Molecular FormulaC26H31N7O3
Molecular Weight489.58 g/mol
Exact Mass489.25
IUPAC Namemethyl 2-[3-butyl-5-oxo-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-1-yl]-3-methylbutanoate
SMILESCCCCc1nn(C(C(=O)OC)C(C)C)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C26H31N7O3/c1-5-6-11-22-29-33(23(17(2)3)25(34)36-4)26(35)32(22)16-18-12-14-19(15-13-18)20-9-7-8-10-21(20)24-27-30-31-28-24/h7-10,12-15,17,23H,5-6,11,16H2,1-4H3,(H,27,28,30,31)
InChIKeyIXFBVYXKLIHYTD-UHFFFAOYSA-N
XLogP3.65
TPSA120.58 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.58
LogP ≤ 53.65
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]-3-methylbutanoate?
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]-3-methylbutanoate (CID 14956789) is methyl 2-[3-butyl-5-oxo-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-1-yl]-3-methylbutanoate.
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]-3-methylbutanoate?
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]-3-methylbutanoate is CCCCc1nn(C(C(=O)OC)C(C)C)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]-3-methylbutanoate?
The InChIKey is IXFBVYXKLIHYTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N7O3/c1-5-6-11-22-29-33(23(17(2)3)25(34)36-4)26(35)32(22)16-18-12-14-19(15-13-18)20-9-7-8-10-21(20)24-27-30-31-28-24/h7-10,12-15,17,23H,5-6,11,16H2,1-4H3,(H,27,28,30,31).
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]-3-methylbutanoate?
methyl 2-[3-butyl-5-oxo-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-1-yl]-3-methylbutanoate has a molecular weight of 489.58 g/mol, XLogP of 3.65, 10 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]-3-methylbutanoate is sourced from PubChem (CID 14956789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).