ethyl 2-[4-benzyl-5-[(4-cyanophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]acetate

C21H20N4O2S — CID 40742465

IUPACethyl 2-[4-benzyl-5-[(4-cyanophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]acetate
SMILESCCOC(=O)Cc1nnc(SCc2ccc(C#N)cc2)n1Cc1ccccc1
InChIInChI=1S/C21H20N4O2S/c1-2-27-20(26)12-19-23-24-21(25(19)14-17-6-4-3-5-7-17)28-15-18-10-8-16(13-22)9-11-18/h3-11H,2,12,14-15H2,1H3
InChIKeyQXOLIQGJSZWNKC-UHFFFAOYSA-N
MW392.48 g/mol
LogP3.60
Rot. Bonds8

About ethyl 2-[4-benzyl-5-[(4-cyanophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]acetate

ethyl 2-[4-benzyl-5-[(4-cyanophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]acetate (PubChem CID 40742465) has the molecular formula C21H20N4O2S and a molecular weight of 392.48 g/mol. Its IUPAC name is ethyl 2-[4-benzyl-5-[(4-cyanophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-benzyl-5-[(4-cyanophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]acetate
PubChem CID40742465
Molecular FormulaC21H20N4O2S
Molecular Weight392.48 g/mol
Exact Mass392.13
IUPAC Nameethyl 2-[4-benzyl-5-[(4-cyanophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]acetate
SMILESCCOC(=O)Cc1nnc(SCc2ccc(C#N)cc2)n1Cc1ccccc1
InChIInChI=1S/C21H20N4O2S/c1-2-27-20(26)12-19-23-24-21(25(19)14-17-6-4-3-5-7-17)28-15-18-10-8-16(13-22)9-11-18/h3-11H,2,12,14-15H2,1H3
InChIKeyQXOLIQGJSZWNKC-UHFFFAOYSA-N
XLogP3.60
TPSA80.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[4-benzyl-5-[(4-cyanophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]acetate with MolForge

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Related Compounds

ethyl 2-[[4-benzyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 1135060
ethyl 2-[5-(cyanomethylsulfanyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]acetate
CID 18203821
ethyl 2-[(4-benzyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 1151992
ethyl 2-[4-benzyl-5-[1-(2-butan-2-ylanilino)-1-oxopropan-2-yl]sulfanyl-1,2,4-triazol-3-yl]acetate
CID 42921120
ethyl 2-[4-methyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]acetate
CID 9387349
ethyl 4-[(4-benzyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-3-oxobutanoate
CID 3168130
4-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
CID 3881019
3-benzylsulfanyl-4,5-diethyl-1,2,4-triazole
CID 28563943
4-[[5-(2-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
CID 16509567
3-[[4-benzyl-5-[(4-ethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoic acid
CID 1163566
ethyl 2-[5-[[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]acetate
CID 39976943
4-[(4-benzyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid
CID 1239283

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-benzyl-5-[(4-cyanophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]acetate?
The IUPAC name of ethyl 2-[4-benzyl-5-[(4-cyanophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]acetate (CID 40742465) is ethyl 2-[4-benzyl-5-[(4-cyanophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]acetate.
What is the SMILES notation for ethyl 2-[4-benzyl-5-[(4-cyanophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]acetate?
The canonical SMILES for ethyl 2-[4-benzyl-5-[(4-cyanophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]acetate is CCOC(=O)Cc1nnc(SCc2ccc(C#N)cc2)n1Cc1ccccc1.
What is the InChIKey of ethyl 2-[4-benzyl-5-[(4-cyanophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]acetate?
The InChIKey is QXOLIQGJSZWNKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O2S/c1-2-27-20(26)12-19-23-24-21(25(19)14-17-6-4-3-5-7-17)28-15-18-10-8-16(13-22)9-11-18/h3-11H,2,12,14-15H2,1H3.
What are the key properties of ethyl 2-[4-benzyl-5-[(4-cyanophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]acetate?
ethyl 2-[4-benzyl-5-[(4-cyanophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]acetate has a molecular weight of 392.48 g/mol, XLogP of 3.60, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-benzyl-5-[(4-cyanophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]acetate is sourced from PubChem (CID 40742465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).