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

C24H27N7O3 — CID 14956787

IUPACmethyl 2-[3-butyl-5-oxo-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-1-yl]propanoate
SMILESCCCCc1nn(C(C)C(=O)OC)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C24H27N7O3/c1-4-5-10-21-27-31(16(2)23(32)34-3)24(33)30(21)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)22-25-28-29-26-22/h6-9,11-14,16H,4-5,10,15H2,1-3H3,(H,25,26,28,29)
InChIKeyMHHPOVHKEOVCLM-UHFFFAOYSA-N
MW461.53 g/mol
LogP3.02
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]propanoate

methyl 2-[3-butyl-5-oxo-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-1-yl]propanoate (PubChem CID 14956787) has the molecular formula C24H27N7O3 and a molecular weight of 461.53 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]propanoate.

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]propanoate
PubChem CID14956787
Molecular FormulaC24H27N7O3
Molecular Weight461.53 g/mol
Exact Mass461.22
IUPAC Namemethyl 2-[3-butyl-5-oxo-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-1-yl]propanoate
SMILESCCCCc1nn(C(C)C(=O)OC)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C24H27N7O3/c1-4-5-10-21-27-31(16(2)23(32)34-3)24(33)30(21)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)22-25-28-29-26-22/h6-9,11-14,16H,4-5,10,15H2,1-3H3,(H,25,26,28,29)
InChIKeyMHHPOVHKEOVCLM-UHFFFAOYSA-N
XLogP3.02
TPSA120.58 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.53
LogP ≤ 53.02
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]propanoate?
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]propanoate (CID 14956787) is methyl 2-[3-butyl-5-oxo-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-1-yl]propanoate.
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]propanoate?
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]propanoate is CCCCc1nn(C(C)C(=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]propanoate?
The InChIKey is MHHPOVHKEOVCLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N7O3/c1-4-5-10-21-27-31(16(2)23(32)34-3)24(33)30(21)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)22-25-28-29-26-22/h6-9,11-14,16H,4-5,10,15H2,1-3H3,(H,25,26,28,29).
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]propanoate?
methyl 2-[3-butyl-5-oxo-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-1-yl]propanoate has a molecular weight of 461.53 g/mol, XLogP of 3.02, 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]propanoate is sourced from PubChem (CID 14956787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).