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

C19H19N3O2S — CID 1151992

IUPACethyl 2-[(4-benzyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetate
SMILESCCOC(=O)CSc1nnc(-c2ccccc2)n1Cc1ccccc1
InChIInChI=1S/C19H19N3O2S/c1-2-24-17(23)14-25-19-21-20-18(16-11-7-4-8-12-16)22(19)13-15-9-5-3-6-10-15/h3-12H,2,13-14H2,1H3
InChIKeyCDBCPHKJBMRFHR-UHFFFAOYSA-N
MW353.45 g/mol
LogP3.65
Rot. Bonds7

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

ethyl 2-[(4-benzyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetate (PubChem CID 1151992) has the molecular formula C19H19N3O2S and a molecular weight of 353.45 g/mol. Its IUPAC name is ethyl 2-[(4-benzyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[(4-benzyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetate
PubChem CID1151992
Molecular FormulaC19H19N3O2S
Molecular Weight353.45 g/mol
Exact Mass353.12
IUPAC Nameethyl 2-[(4-benzyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetate
SMILESCCOC(=O)CSc1nnc(-c2ccccc2)n1Cc1ccccc1
InChIInChI=1S/C19H19N3O2S/c1-2-24-17(23)14-25-19-21-20-18(16-11-7-4-8-12-16)22(19)13-15-9-5-3-6-10-15/h3-12H,2,13-14H2,1H3
InChIKeyCDBCPHKJBMRFHR-UHFFFAOYSA-N
XLogP3.65
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.45
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-[(4-benzyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-3-oxobutanoate
CID 3168130
1-[(4-benzyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-3,3-dimethylbutan-2-one
CID 561163
ethyl 2-[(4-benzyl-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 3168297
propan-2-yl 2-[[4-benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 7988763
ethyl 1-[2-[(4-benzyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperidine-3-carboxylate
CID 42730612
ethyl 2-[[4-benzyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 1135060
butyl 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 78764261
ethyl (2S)-2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanoate
CID 52513239
[2-(methylamino)-2-oxoethyl] 2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 8655729
2-[[4-benzyl-5-(4-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 20896466
ethyl 2-[[5-(4-chlorophenyl)-4-(2-hydroxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 818299
2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetohydrazide
CID 3531495

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-benzyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetate?
The IUPAC name of ethyl 2-[(4-benzyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetate (CID 1151992) is ethyl 2-[(4-benzyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[(4-benzyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetate?
The canonical SMILES for ethyl 2-[(4-benzyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetate is CCOC(=O)CSc1nnc(-c2ccccc2)n1Cc1ccccc1.
What is the InChIKey of ethyl 2-[(4-benzyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetate?
The InChIKey is CDBCPHKJBMRFHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O2S/c1-2-24-17(23)14-25-19-21-20-18(16-11-7-4-8-12-16)22(19)13-15-9-5-3-6-10-15/h3-12H,2,13-14H2,1H3.
What are the key properties of ethyl 2-[(4-benzyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetate?
ethyl 2-[(4-benzyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetate has a molecular weight of 353.45 g/mol, XLogP of 3.65, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-benzyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetate is sourced from PubChem (CID 1151992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).