ethyl 2-[[5-[(4-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanoate

C22H25N3O3S — CID 3142370

IUPACethyl 2-[[5-[(4-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanoate
SMILESCCOC(=O)C(CC)Sc1nnc(COc2ccc(C)cc2)n1-c1ccccc1
InChIInChI=1S/C22H25N3O3S/c1-4-19(21(26)27-5-2)29-22-24-23-20(25(22)17-9-7-6-8-10-17)15-28-18-13-11-16(3)12-14-18/h6-14,19H,4-5,15H2,1-3H3
InChIKeyCUADGQFGMOKBNQ-UHFFFAOYSA-N
MW411.53 g/mol
LogP4.59
Rot. Bonds9

About ethyl 2-[[5-[(4-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanoate

ethyl 2-[[5-[(4-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanoate (PubChem CID 3142370) has the molecular formula C22H25N3O3S and a molecular weight of 411.53 g/mol. Its IUPAC name is ethyl 2-[[5-[(4-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanoate.

Molecular Properties

Compound Nameethyl 2-[[5-[(4-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanoate
PubChem CID3142370
Molecular FormulaC22H25N3O3S
Molecular Weight411.53 g/mol
Exact Mass411.16
IUPAC Nameethyl 2-[[5-[(4-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanoate
SMILESCCOC(=O)C(CC)Sc1nnc(COc2ccc(C)cc2)n1-c1ccccc1
InChIInChI=1S/C22H25N3O3S/c1-4-19(21(26)27-5-2)29-22-24-23-20(25(22)17-9-7-6-8-10-17)15-28-18-13-11-16(3)12-14-18/h6-14,19H,4-5,15H2,1-3H3
InChIKeyCUADGQFGMOKBNQ-UHFFFAOYSA-N
XLogP4.59
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5-[(4-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanoate?
The IUPAC name of ethyl 2-[[5-[(4-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanoate (CID 3142370) is ethyl 2-[[5-[(4-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanoate.
What is the SMILES notation for ethyl 2-[[5-[(4-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanoate?
The canonical SMILES for ethyl 2-[[5-[(4-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanoate is CCOC(=O)C(CC)Sc1nnc(COc2ccc(C)cc2)n1-c1ccccc1.
What is the InChIKey of ethyl 2-[[5-[(4-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanoate?
The InChIKey is CUADGQFGMOKBNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3S/c1-4-19(21(26)27-5-2)29-22-24-23-20(25(22)17-9-7-6-8-10-17)15-28-18-13-11-16(3)12-14-18/h6-14,19H,4-5,15H2,1-3H3.
What are the key properties of ethyl 2-[[5-[(4-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanoate?
ethyl 2-[[5-[(4-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanoate has a molecular weight of 411.53 g/mol, XLogP of 4.59, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[5-[(4-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanoate is sourced from PubChem (CID 3142370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).