3-(1-phenyltetrazol-5-yl)sulfanylpropanoic acid

C10H10N4O2S — CID 649116

IUPAC3-(1-phenyltetrazol-5-yl)sulfanylpropanoic acid
SMILESO=C(O)CCSc1nnnn1-c1ccccc1
InChIInChI=1S/C10H10N4O2S/c15-9(16)6-7-17-10-11-12-13-14(10)8-4-2-1-3-5-8/h1-5H,6-7H2,(H,15,16)
InChIKeyOQHPRPRMWXDVOV-UHFFFAOYSA-N
MW250.28 g/mol
LogP1.23
Rot. Bonds5

About 3-(1-phenyltetrazol-5-yl)sulfanylpropanoic acid

3-(1-phenyltetrazol-5-yl)sulfanylpropanoic acid (PubChem CID 649116) has the molecular formula C10H10N4O2S and a molecular weight of 250.28 g/mol. Its IUPAC name is 3-(1-phenyltetrazol-5-yl)sulfanylpropanoic acid.

Molecular Properties

Compound Name3-(1-phenyltetrazol-5-yl)sulfanylpropanoic acid
PubChem CID649116
Molecular FormulaC10H10N4O2S
Molecular Weight250.28 g/mol
Exact Mass250.05
IUPAC Name3-(1-phenyltetrazol-5-yl)sulfanylpropanoic acid
SMILESO=C(O)CCSc1nnnn1-c1ccccc1
InChIInChI=1S/C10H10N4O2S/c15-9(16)6-7-17-10-11-12-13-14(10)8-4-2-1-3-5-8/h1-5H,6-7H2,(H,15,16)
InChIKeyOQHPRPRMWXDVOV-UHFFFAOYSA-N
XLogP1.23
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.28
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(1-phenyltetrazol-5-yl)sulfanylpropanoic acid?
The IUPAC name of 3-(1-phenyltetrazol-5-yl)sulfanylpropanoic acid (CID 649116) is 3-(1-phenyltetrazol-5-yl)sulfanylpropanoic acid.
What is the SMILES notation for 3-(1-phenyltetrazol-5-yl)sulfanylpropanoic acid?
The canonical SMILES for 3-(1-phenyltetrazol-5-yl)sulfanylpropanoic acid is O=C(O)CCSc1nnnn1-c1ccccc1.
What is the InChIKey of 3-(1-phenyltetrazol-5-yl)sulfanylpropanoic acid?
The InChIKey is OQHPRPRMWXDVOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N4O2S/c15-9(16)6-7-17-10-11-12-13-14(10)8-4-2-1-3-5-8/h1-5H,6-7H2,(H,15,16).
What are the key properties of 3-(1-phenyltetrazol-5-yl)sulfanylpropanoic acid?
3-(1-phenyltetrazol-5-yl)sulfanylpropanoic acid has a molecular weight of 250.28 g/mol, XLogP of 1.23, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-phenyltetrazol-5-yl)sulfanylpropanoic acid is sourced from PubChem (CID 649116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).