S-[2-[4-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]ethyl] ethanethioate

C14H17N3O2S — CID 176706419

IUPACS-[2-[4-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]ethyl] ethanethioate
SMILESCOc1ccc(Cn2cnnc2CCSC(C)=O)cc1
InChIInChI=1S/C14H17N3O2S/c1-11(18)20-8-7-14-16-15-10-17(14)9-12-3-5-13(19-2)6-4-12/h3-6,10H,7-9H2,1-2H3
InChIKeyHXDJXTJZJHERQT-UHFFFAOYSA-N
MW291.38 g/mol
LogP2.16
Rot. Bonds6

About S-[2-[4-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]ethyl] ethanethioate

S-[2-[4-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]ethyl] ethanethioate (PubChem CID 176706419) has the molecular formula C14H17N3O2S and a molecular weight of 291.38 g/mol. Its IUPAC name is S-[2-[4-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]ethyl] ethanethioate.

Molecular Properties

Compound NameS-[2-[4-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]ethyl] ethanethioate
PubChem CID176706419
Molecular FormulaC14H17N3O2S
Molecular Weight291.38 g/mol
Exact Mass291.10
IUPAC NameS-[2-[4-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]ethyl] ethanethioate
SMILESCOc1ccc(Cn2cnnc2CCSC(C)=O)cc1
InChIInChI=1S/C14H17N3O2S/c1-11(18)20-8-7-14-16-15-10-17(14)9-12-3-5-13(19-2)6-4-12/h3-6,10H,7-9H2,1-2H3
InChIKeyHXDJXTJZJHERQT-UHFFFAOYSA-N
XLogP2.16
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.38
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

S-[2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]ethyl] ethanethioate
CID 176706608
3-benzyl-4-[(4-methoxyphenyl)methyl]-1,2,4-triazole
CID 141167246
1-[2-[2-(4-benzyl-1,2,4-triazol-3-yl)ethyl]pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 155881570
3-[2-(4-methoxyphenyl)ethyl]-4-(2-methylpropyl)-1,2,4-triazole
CID 115395643
1-[(4-methoxyphenyl)methyl]imidazole-4,5-dicarboxamide
CID 122517680
[2-[2-(4-benzyl-1,2,4-triazol-3-yl)ethyl]pyrrolidin-1-yl]-(4-methoxy-2-methylphenyl)methanone
CID 155881579
4-[[2-(2-aminoethyl)-4-(4-methoxyphenyl)imidazol-1-yl]methyl]benzamide
CID 25102372
4-acetyl-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-[2-(4-methoxyphenyl)ethyl]piperazine-1-carboximidamide
CID 111493520
4-benzyl-3-(2-phenylethyl)-1,2,4-triazole
CID 141167274
methyl 5-fluoro-1-[(4-methoxyphenyl)methyl]-6-oxopyrimidine-4-carboxylate
CID 154942266
methyl 3-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]propanoate
CID 69189007
ethyl 5-amino-1-[(4-methoxyphenyl)methyl]imidazole-4-carboxylate
CID 12666140

Frequently Asked Questions

What is the IUPAC name of S-[2-[4-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]ethyl] ethanethioate?
The IUPAC name of S-[2-[4-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]ethyl] ethanethioate (CID 176706419) is S-[2-[4-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]ethyl] ethanethioate.
What is the SMILES notation for S-[2-[4-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]ethyl] ethanethioate?
The canonical SMILES for S-[2-[4-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]ethyl] ethanethioate is COc1ccc(Cn2cnnc2CCSC(C)=O)cc1.
What is the InChIKey of S-[2-[4-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]ethyl] ethanethioate?
The InChIKey is HXDJXTJZJHERQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2S/c1-11(18)20-8-7-14-16-15-10-17(14)9-12-3-5-13(19-2)6-4-12/h3-6,10H,7-9H2,1-2H3.
What are the key properties of S-[2-[4-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]ethyl] ethanethioate?
S-[2-[4-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]ethyl] ethanethioate has a molecular weight of 291.38 g/mol, XLogP of 2.16, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[4-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]ethyl] ethanethioate is sourced from PubChem (CID 176706419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).