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

C22H25N3O2 — CID 19750712

IUPACethyl 2-[4-[(3-butyl-1H-1,2,4-triazol-5-yl)methyl]phenyl]benzoate
SMILESCCCCc1n[nH]c(Cc2ccc(-c3ccccc3C(=O)OCC)cc2)n1
InChIInChI=1S/C22H25N3O2/c1-3-5-10-20-23-21(25-24-20)15-16-11-13-17(14-12-16)18-8-6-7-9-19(18)22(26)27-4-2/h6-9,11-14H,3-5,10,15H2,1-2H3,(H,23,24,25)
InChIKeySRKHOMLGSBLKES-UHFFFAOYSA-N
MW363.46 g/mol
LogP4.58
Rot. Bonds8

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

ethyl 2-[4-[(3-butyl-1H-1,2,4-triazol-5-yl)methyl]phenyl]benzoate (PubChem CID 19750712) has the molecular formula C22H25N3O2 and a molecular weight of 363.46 g/mol. Its IUPAC name is ethyl 2-[4-[(3-butyl-1H-1,2,4-triazol-5-yl)methyl]phenyl]benzoate.

Molecular Properties

Compound Nameethyl 2-[4-[(3-butyl-1H-1,2,4-triazol-5-yl)methyl]phenyl]benzoate
PubChem CID19750712
Molecular FormulaC22H25N3O2
Molecular Weight363.46 g/mol
Exact Mass363.19
IUPAC Nameethyl 2-[4-[(3-butyl-1H-1,2,4-triazol-5-yl)methyl]phenyl]benzoate
SMILESCCCCc1n[nH]c(Cc2ccc(-c3ccccc3C(=O)OCC)cc2)n1
InChIInChI=1S/C22H25N3O2/c1-3-5-10-20-23-21(25-24-20)15-16-11-13-17(14-12-16)18-8-6-7-9-19(18)22(26)27-4-2/h6-9,11-14H,3-5,10,15H2,1-2H3,(H,23,24,25)
InChIKeySRKHOMLGSBLKES-UHFFFAOYSA-N
XLogP4.58
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[(3-butyl-1H-1,2,4-triazol-5-yl)methyl]phenyl]benzoate?
The IUPAC name of ethyl 2-[4-[(3-butyl-1H-1,2,4-triazol-5-yl)methyl]phenyl]benzoate (CID 19750712) is ethyl 2-[4-[(3-butyl-1H-1,2,4-triazol-5-yl)methyl]phenyl]benzoate.
What is the SMILES notation for ethyl 2-[4-[(3-butyl-1H-1,2,4-triazol-5-yl)methyl]phenyl]benzoate?
The canonical SMILES for ethyl 2-[4-[(3-butyl-1H-1,2,4-triazol-5-yl)methyl]phenyl]benzoate is CCCCc1n[nH]c(Cc2ccc(-c3ccccc3C(=O)OCC)cc2)n1.
What is the InChIKey of ethyl 2-[4-[(3-butyl-1H-1,2,4-triazol-5-yl)methyl]phenyl]benzoate?
The InChIKey is SRKHOMLGSBLKES-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O2/c1-3-5-10-20-23-21(25-24-20)15-16-11-13-17(14-12-16)18-8-6-7-9-19(18)22(26)27-4-2/h6-9,11-14H,3-5,10,15H2,1-2H3,(H,23,24,25).
What are the key properties of ethyl 2-[4-[(3-butyl-1H-1,2,4-triazol-5-yl)methyl]phenyl]benzoate?
ethyl 2-[4-[(3-butyl-1H-1,2,4-triazol-5-yl)methyl]phenyl]benzoate has a molecular weight of 363.46 g/mol, XLogP of 4.58, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[(3-butyl-1H-1,2,4-triazol-5-yl)methyl]phenyl]benzoate is sourced from PubChem (CID 19750712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).