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

C25H29N7O3 — CID 14956790

IUPAC2-[3-butyl-5-oxo-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-1-yl]-3-methylbutanoic acid
SMILESCCCCc1nn(C(C(=O)O)C(C)C)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C25H29N7O3/c1-4-5-10-21-28-32(22(16(2)3)24(33)34)25(35)31(21)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)23-26-29-30-27-23/h6-9,11-14,16,22H,4-5,10,15H2,1-3H3,(H,33,34)(H,26,27,29,30)
InChIKeyXSILPQTUKBRCSE-UHFFFAOYSA-N
MW475.55 g/mol
LogP3.56
Rot. Bonds10

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

2-[3-butyl-5-oxo-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-1-yl]-3-methylbutanoic acid (PubChem CID 14956790) has the molecular formula C25H29N7O3 and a molecular weight of 475.55 g/mol. Its IUPAC name is 2-[3-butyl-5-oxo-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-1-yl]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[3-butyl-5-oxo-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-1-yl]-3-methylbutanoic acid
PubChem CID14956790
Molecular FormulaC25H29N7O3
Molecular Weight475.55 g/mol
Exact Mass475.23
IUPAC Name2-[3-butyl-5-oxo-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-1-yl]-3-methylbutanoic acid
SMILESCCCCc1nn(C(C(=O)O)C(C)C)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C25H29N7O3/c1-4-5-10-21-28-32(22(16(2)3)24(33)34)25(35)31(21)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)23-26-29-30-27-23/h6-9,11-14,16,22H,4-5,10,15H2,1-3H3,(H,33,34)(H,26,27,29,30)
InChIKeyXSILPQTUKBRCSE-UHFFFAOYSA-N
XLogP3.56
TPSA131.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.55
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[3-butyl-5-oxo-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-1-yl]-3-methylbutanoic acid?
The IUPAC name of 2-[3-butyl-5-oxo-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-1-yl]-3-methylbutanoic acid (CID 14956790) is 2-[3-butyl-5-oxo-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-1-yl]-3-methylbutanoic acid.
What is the SMILES notation for 2-[3-butyl-5-oxo-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-1-yl]-3-methylbutanoic acid?
The canonical SMILES for 2-[3-butyl-5-oxo-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-1-yl]-3-methylbutanoic acid is CCCCc1nn(C(C(=O)O)C(C)C)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.
What is the InChIKey of 2-[3-butyl-5-oxo-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-1-yl]-3-methylbutanoic acid?
The InChIKey is XSILPQTUKBRCSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N7O3/c1-4-5-10-21-28-32(22(16(2)3)24(33)34)25(35)31(21)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)23-26-29-30-27-23/h6-9,11-14,16,22H,4-5,10,15H2,1-3H3,(H,33,34)(H,26,27,29,30).
What are the key properties of 2-[3-butyl-5-oxo-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-1-yl]-3-methylbutanoic acid?
2-[3-butyl-5-oxo-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-1-yl]-3-methylbutanoic acid has a molecular weight of 475.55 g/mol, XLogP of 3.56, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-butyl-5-oxo-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-1-yl]-3-methylbutanoic acid is sourced from PubChem (CID 14956790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).