3-(5-ethylsulfanyltetrazol-1-yl)benzoic acid

C10H10N4O2S — CID 713658

IUPAC3-(5-ethylsulfanyltetrazol-1-yl)benzoic acid
SMILESCCSc1nnnn1-c1cccc(C(=O)O)c1
InChIInChI=1S/C10H10N4O2S/c1-2-17-10-11-12-13-14(10)8-5-3-4-7(6-8)9(15)16/h3-6H,2H2,1H3,(H,15,16)
InChIKeyPHCKERRHPVHIAV-UHFFFAOYSA-N
MW250.28 g/mol
LogP1.47
Rot. Bonds4

About 3-(5-ethylsulfanyltetrazol-1-yl)benzoic acid

3-(5-ethylsulfanyltetrazol-1-yl)benzoic acid (PubChem CID 713658) has the molecular formula C10H10N4O2S and a molecular weight of 250.28 g/mol. Its IUPAC name is 3-(5-ethylsulfanyltetrazol-1-yl)benzoic acid.

Molecular Properties

Compound Name3-(5-ethylsulfanyltetrazol-1-yl)benzoic acid
PubChem CID713658
Molecular FormulaC10H10N4O2S
Molecular Weight250.28 g/mol
Exact Mass250.05
IUPAC Name3-(5-ethylsulfanyltetrazol-1-yl)benzoic acid
SMILESCCSc1nnnn1-c1cccc(C(=O)O)c1
InChIInChI=1S/C10H10N4O2S/c1-2-17-10-11-12-13-14(10)8-5-3-4-7(6-8)9(15)16/h3-6H,2H2,1H3,(H,15,16)
InChIKeyPHCKERRHPVHIAV-UHFFFAOYSA-N
XLogP1.47
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.28
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(5-ethylsulfanyltetrazol-1-yl)benzoic acid?
The IUPAC name of 3-(5-ethylsulfanyltetrazol-1-yl)benzoic acid (CID 713658) is 3-(5-ethylsulfanyltetrazol-1-yl)benzoic acid.
What is the SMILES notation for 3-(5-ethylsulfanyltetrazol-1-yl)benzoic acid?
The canonical SMILES for 3-(5-ethylsulfanyltetrazol-1-yl)benzoic acid is CCSc1nnnn1-c1cccc(C(=O)O)c1.
What is the InChIKey of 3-(5-ethylsulfanyltetrazol-1-yl)benzoic acid?
The InChIKey is PHCKERRHPVHIAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N4O2S/c1-2-17-10-11-12-13-14(10)8-5-3-4-7(6-8)9(15)16/h3-6H,2H2,1H3,(H,15,16).
What are the key properties of 3-(5-ethylsulfanyltetrazol-1-yl)benzoic acid?
3-(5-ethylsulfanyltetrazol-1-yl)benzoic acid has a molecular weight of 250.28 g/mol, XLogP of 1.47, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-ethylsulfanyltetrazol-1-yl)benzoic acid is sourced from PubChem (CID 713658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).