ethyl 2-[5-(4-methylsulfanylphenyl)tetrazol-2-yl]acetate

C12H14N4O2S — CID 644880

IUPACethyl 2-[5-(4-methylsulfanylphenyl)tetrazol-2-yl]acetate
SMILESCCOC(=O)Cn1nnc(-c2ccc(SC)cc2)n1
InChIInChI=1S/C12H14N4O2S/c1-3-18-11(17)8-16-14-12(13-15-16)9-4-6-10(19-2)7-5-9/h4-7H,3,8H2,1-2H3
InChIKeyHXPGGBNTFTWEMM-UHFFFAOYSA-N
MW278.34 g/mol
LogP1.63
Rot. Bonds5

About ethyl 2-[5-(4-methylsulfanylphenyl)tetrazol-2-yl]acetate

ethyl 2-[5-(4-methylsulfanylphenyl)tetrazol-2-yl]acetate (PubChem CID 644880) has the molecular formula C12H14N4O2S and a molecular weight of 278.34 g/mol. Its IUPAC name is ethyl 2-[5-(4-methylsulfanylphenyl)tetrazol-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-(4-methylsulfanylphenyl)tetrazol-2-yl]acetate
PubChem CID644880
Molecular FormulaC12H14N4O2S
Molecular Weight278.34 g/mol
Exact Mass278.08
IUPAC Nameethyl 2-[5-(4-methylsulfanylphenyl)tetrazol-2-yl]acetate
SMILESCCOC(=O)Cn1nnc(-c2ccc(SC)cc2)n1
InChIInChI=1S/C12H14N4O2S/c1-3-18-11(17)8-16-14-12(13-15-16)9-4-6-10(19-2)7-5-9/h4-7H,3,8H2,1-2H3
InChIKeyHXPGGBNTFTWEMM-UHFFFAOYSA-N
XLogP1.63
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.34
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[5-(4-methylsulfanylphenyl)tetrazol-2-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl {5-[4-(methylsulfonyl)phenyl]-2H-tetrazol-2-yl}acetate
CID 715241
Ethyl (5-phenyl-2H-tetrazol-2-yl)acetate
CID 583011
(5-Phenyl-tetrazol-2-yl)-acetic acid isopropyl ester
CID 2902401
Methyl 2-(5-phenyltetrazol-2-yl)acetate
CID 766078
[5-(2-Fluoro-phenyl)-tetrazol-2-yl]-acetic acid ethyl ester
CID 591007
Ethyl 2-[5-(4-fluorophenyl)tetrazol-2-yl]acetate
CID 2273544
2-{5-[4-(methylsulfanyl)phenyl]-2H-tetrazol-2-yl}acetamide
CID 795658
2H-1,2,3,4-Tetrazole-2-acetic acid, 5-[4-(trifluoromethyl)phenyl]-, ethyl ester
CID 712694
[(2S)-1-(5-phenyltetrazol-2-yl)propan-2-yl] acetate
CID 122372255
ethyl (2R)-2-(5-phenyltetrazol-2-yl)propanoate
CID 124426214
[(1S)-1-(5-phenyltetrazol-2-yl)ethyl] propanoate
CID 134967805
1-(5-Phenyltetrazol-2-yl)propan-2-yl acetate
CID 139247475

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-(4-methylsulfanylphenyl)tetrazol-2-yl]acetate?
The IUPAC name of ethyl 2-[5-(4-methylsulfanylphenyl)tetrazol-2-yl]acetate (CID 644880) is ethyl 2-[5-(4-methylsulfanylphenyl)tetrazol-2-yl]acetate.
What is the SMILES notation for ethyl 2-[5-(4-methylsulfanylphenyl)tetrazol-2-yl]acetate?
The canonical SMILES for ethyl 2-[5-(4-methylsulfanylphenyl)tetrazol-2-yl]acetate is CCOC(=O)Cn1nnc(-c2ccc(SC)cc2)n1.
What is the InChIKey of ethyl 2-[5-(4-methylsulfanylphenyl)tetrazol-2-yl]acetate?
The InChIKey is HXPGGBNTFTWEMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O2S/c1-3-18-11(17)8-16-14-12(13-15-16)9-4-6-10(19-2)7-5-9/h4-7H,3,8H2,1-2H3.
What are the key properties of ethyl 2-[5-(4-methylsulfanylphenyl)tetrazol-2-yl]acetate?
ethyl 2-[5-(4-methylsulfanylphenyl)tetrazol-2-yl]acetate has a molecular weight of 278.34 g/mol, XLogP of 1.63, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-(4-methylsulfanylphenyl)tetrazol-2-yl]acetate is sourced from PubChem (CID 644880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).