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

C28H27N7O3 — CID 14956758

IUPACmethyl 2-[3-butyl-5-oxo-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-1-yl]benzoate
SMILESCCCCc1nn(-c2ccccc2C(=O)OC)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C28H27N7O3/c1-3-4-13-25-31-35(24-12-8-7-11-23(24)27(36)38-2)28(37)34(25)18-19-14-16-20(17-15-19)21-9-5-6-10-22(21)26-29-32-33-30-26/h5-12,14-17H,3-4,13,18H2,1-2H3,(H,29,30,32,33)
InChIKeyWRSDIEZAVLTZHY-UHFFFAOYSA-N
MW509.57 g/mol
LogP4.06
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]benzoate

methyl 2-[3-butyl-5-oxo-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-1-yl]benzoate (PubChem CID 14956758) has the molecular formula C28H27N7O3 and a molecular weight of 509.57 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]benzoate.

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]benzoate
PubChem CID14956758
Molecular FormulaC28H27N7O3
Molecular Weight509.57 g/mol
Exact Mass509.22
IUPAC Namemethyl 2-[3-butyl-5-oxo-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-1-yl]benzoate
SMILESCCCCc1nn(-c2ccccc2C(=O)OC)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C28H27N7O3/c1-3-4-13-25-31-35(24-12-8-7-11-23(24)27(36)38-2)28(37)34(25)18-19-14-16-20(17-15-19)21-9-5-6-10-22(21)26-29-32-33-30-26/h5-12,14-17H,3-4,13,18H2,1-2H3,(H,29,30,32,33)
InChIKeyWRSDIEZAVLTZHY-UHFFFAOYSA-N
XLogP4.06
TPSA120.58 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.57
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl 2-[3-butyl-5-oxo-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-1-yl]benzoate with MolForge

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Related Compounds

methyl 2-[[3-butyl-5-oxo-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-1-yl]methyl]benzoate
CID 19939367
5-butyl-2-(2,6-dichlorophenyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one
CID 14956762
methyl 2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
CID 14962909
5-butyl-2-(2-oxopropyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one
CID 20604667
5-butyl-2-[2-(4,5-dihydro-1,3-oxazol-2-yl)phenyl]-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one
CID 19792219
2-heptyl-5-hexyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one
CID 70199735
2-butanoyl-5-hexyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one
CID 10162443
5-octyl-2-pentanoyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one
CID 70201844
5-butyl-2-(4-nitrophenyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one
CID 14956747
5-pentyl-2-propan-2-yl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one
CID 10203051
2-benzoyl-5-pentyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one
CID 70201352
2-hexyl-5-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one
CID 70201968

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]benzoate?
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]benzoate (CID 14956758) is methyl 2-[3-butyl-5-oxo-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-1-yl]benzoate.
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]benzoate?
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]benzoate is CCCCc1nn(-c2ccccc2C(=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]benzoate?
The InChIKey is WRSDIEZAVLTZHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N7O3/c1-3-4-13-25-31-35(24-12-8-7-11-23(24)27(36)38-2)28(37)34(25)18-19-14-16-20(17-15-19)21-9-5-6-10-22(21)26-29-32-33-30-26/h5-12,14-17H,3-4,13,18H2,1-2H3,(H,29,30,32,33).
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]benzoate?
methyl 2-[3-butyl-5-oxo-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-1-yl]benzoate has a molecular weight of 509.57 g/mol, XLogP of 4.06, 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]benzoate is sourced from PubChem (CID 14956758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).