ethyl 2-(1-phenyltetrazol-5-yl)sulfanylpropanoate

C12H14N4O2S — CID 2872365

IUPACethyl 2-(1-phenyltetrazol-5-yl)sulfanylpropanoate
SMILESCCOC(=O)C(C)Sc1nnnn1-c1ccccc1
InChIInChI=1S/C12H14N4O2S/c1-3-18-11(17)9(2)19-12-13-14-15-16(12)10-7-5-4-6-8-10/h4-9H,3H2,1-2H3
InChIKeyZFSJOKGWFHKQTA-UHFFFAOYSA-N
MW278.34 g/mol
LogP1.71
Rot. Bonds5

About ethyl 2-(1-phenyltetrazol-5-yl)sulfanylpropanoate

ethyl 2-(1-phenyltetrazol-5-yl)sulfanylpropanoate (PubChem CID 2872365) has the molecular formula C12H14N4O2S and a molecular weight of 278.34 g/mol. Its IUPAC name is ethyl 2-(1-phenyltetrazol-5-yl)sulfanylpropanoate.

Molecular Properties

Compound Nameethyl 2-(1-phenyltetrazol-5-yl)sulfanylpropanoate
PubChem CID2872365
Molecular FormulaC12H14N4O2S
Molecular Weight278.34 g/mol
Exact Mass278.08
IUPAC Nameethyl 2-(1-phenyltetrazol-5-yl)sulfanylpropanoate
SMILESCCOC(=O)C(C)Sc1nnnn1-c1ccccc1
InChIInChI=1S/C12H14N4O2S/c1-3-18-11(17)9(2)19-12-13-14-15-16(12)10-7-5-4-6-8-10/h4-9H,3H2,1-2H3
InChIKeyZFSJOKGWFHKQTA-UHFFFAOYSA-N
XLogP1.71
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 ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

Stk291648
CID 4424052
1-Phenyl-5-propoxy-1H-tetrazole
CID 3150887
3-[(1-Phenyl-1H-tetrazol-5-yl)thio]propanoic acid
CID 649116
[(1-phenyl-1H-tetrazol-5-yl)thio]acetic acid
CID 675082
ethyl N-[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]carbamate
CID 2172307
3-[(1-Phenyl-5-tetrazolyl)thio]-2-oxolanone
CID 2948751
3-[1-(2-Methylphenyl)tetrazol-5-yl]sulfanyloxolan-2-one
CID 2998282
3-(1-Phenyl-1,2,3,4-tetraazol-5-ylthio)pentane-2,4-dione
CID 2746016
3-[1-(4-Chlorophenyl)tetrazol-5-yl]sulfanyloxolan-2-one
CID 2967209
Acetic acid, [(1-phenyl-1H-tetrazol-5-yl)thio]-, methyl ester
CID 793874
2-(1-Phenyltetrazol-5-yl)sulfanylacetamide
CID 716331
5-Ethylsulfonyl-1-phenyl-1H-tetrazole
CID 753662

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1-phenyltetrazol-5-yl)sulfanylpropanoate?
The IUPAC name of ethyl 2-(1-phenyltetrazol-5-yl)sulfanylpropanoate (CID 2872365) is ethyl 2-(1-phenyltetrazol-5-yl)sulfanylpropanoate.
What is the SMILES notation for ethyl 2-(1-phenyltetrazol-5-yl)sulfanylpropanoate?
The canonical SMILES for ethyl 2-(1-phenyltetrazol-5-yl)sulfanylpropanoate is CCOC(=O)C(C)Sc1nnnn1-c1ccccc1.
What is the InChIKey of ethyl 2-(1-phenyltetrazol-5-yl)sulfanylpropanoate?
The InChIKey is ZFSJOKGWFHKQTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O2S/c1-3-18-11(17)9(2)19-12-13-14-15-16(12)10-7-5-4-6-8-10/h4-9H,3H2,1-2H3.
What are the key properties of ethyl 2-(1-phenyltetrazol-5-yl)sulfanylpropanoate?
ethyl 2-(1-phenyltetrazol-5-yl)sulfanylpropanoate has a molecular weight of 278.34 g/mol, XLogP of 1.71, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1-phenyltetrazol-5-yl)sulfanylpropanoate is sourced from PubChem (CID 2872365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).