1-phenoxy-3-(1-phenyltetrazol-5-yl)sulfanylpropan-2-ol

C16H16N4O2S — CID 3077108

IUPAC1-phenoxy-3-(1-phenyltetrazol-5-yl)sulfanylpropan-2-ol
SMILESOC(COc1ccccc1)CSc1nnnn1-c1ccccc1
InChIInChI=1S/C16H16N4O2S/c21-14(11-22-15-9-5-2-6-10-15)12-23-16-17-18-19-20(16)13-7-3-1-4-8-13/h1-10,14,21H,11-12H2
InChIKeySQJDUZFJPBJXGL-UHFFFAOYSA-N
MW328.40 g/mol
LogP2.19
Rot. Bonds7

About 1-phenoxy-3-(1-phenyltetrazol-5-yl)sulfanylpropan-2-ol

1-phenoxy-3-(1-phenyltetrazol-5-yl)sulfanylpropan-2-ol (PubChem CID 3077108) has the molecular formula C16H16N4O2S and a molecular weight of 328.40 g/mol. Its IUPAC name is 1-phenoxy-3-(1-phenyltetrazol-5-yl)sulfanylpropan-2-ol.

Molecular Properties

Compound Name1-phenoxy-3-(1-phenyltetrazol-5-yl)sulfanylpropan-2-ol
PubChem CID3077108
Molecular FormulaC16H16N4O2S
Molecular Weight328.40 g/mol
Exact Mass328.10
IUPAC Name1-phenoxy-3-(1-phenyltetrazol-5-yl)sulfanylpropan-2-ol
SMILESOC(COc1ccccc1)CSc1nnnn1-c1ccccc1
InChIInChI=1S/C16H16N4O2S/c21-14(11-22-15-9-5-2-6-10-15)12-23-16-17-18-19-20(16)13-7-3-1-4-8-13/h1-10,14,21H,11-12H2
InChIKeySQJDUZFJPBJXGL-UHFFFAOYSA-N
XLogP2.19
TPSA73.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.40
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-phenoxy-3-(1-phenyltetrazol-5-yl)sulfanylpropan-2-ol?
The IUPAC name of 1-phenoxy-3-(1-phenyltetrazol-5-yl)sulfanylpropan-2-ol (CID 3077108) is 1-phenoxy-3-(1-phenyltetrazol-5-yl)sulfanylpropan-2-ol.
What is the SMILES notation for 1-phenoxy-3-(1-phenyltetrazol-5-yl)sulfanylpropan-2-ol?
The canonical SMILES for 1-phenoxy-3-(1-phenyltetrazol-5-yl)sulfanylpropan-2-ol is OC(COc1ccccc1)CSc1nnnn1-c1ccccc1.
What is the InChIKey of 1-phenoxy-3-(1-phenyltetrazol-5-yl)sulfanylpropan-2-ol?
The InChIKey is SQJDUZFJPBJXGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O2S/c21-14(11-22-15-9-5-2-6-10-15)12-23-16-17-18-19-20(16)13-7-3-1-4-8-13/h1-10,14,21H,11-12H2.
What are the key properties of 1-phenoxy-3-(1-phenyltetrazol-5-yl)sulfanylpropan-2-ol?
1-phenoxy-3-(1-phenyltetrazol-5-yl)sulfanylpropan-2-ol has a molecular weight of 328.40 g/mol, XLogP of 2.19, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenoxy-3-(1-phenyltetrazol-5-yl)sulfanylpropan-2-ol is sourced from PubChem (CID 3077108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).