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

C16H23N5OS — CID 70682154

IUPAC1-(azepan-1-yl)-3-(1-phenyltetrazol-5-yl)sulfanylpropan-2-ol
SMILESOC(CSc1nnnn1-c1ccccc1)CN1CCCCCC1
InChIInChI=1S/C16H23N5OS/c22-15(12-20-10-6-1-2-7-11-20)13-23-16-17-18-19-21(16)14-8-4-3-5-9-14/h3-5,8-9,15,22H,1-2,6-7,10-13H2
InChIKeyXEHSTNLSIWFKKJ-UHFFFAOYSA-N
MW333.46 g/mol
LogP1.99
Rot. Bonds6

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

1-(azepan-1-yl)-3-(1-phenyltetrazol-5-yl)sulfanylpropan-2-ol (PubChem CID 70682154) has the molecular formula C16H23N5OS and a molecular weight of 333.46 g/mol. Its IUPAC name is 1-(azepan-1-yl)-3-(1-phenyltetrazol-5-yl)sulfanylpropan-2-ol.

Molecular Properties

Compound Name1-(azepan-1-yl)-3-(1-phenyltetrazol-5-yl)sulfanylpropan-2-ol
PubChem CID70682154
Molecular FormulaC16H23N5OS
Molecular Weight333.46 g/mol
Exact Mass333.16
IUPAC Name1-(azepan-1-yl)-3-(1-phenyltetrazol-5-yl)sulfanylpropan-2-ol
SMILESOC(CSc1nnnn1-c1ccccc1)CN1CCCCCC1
InChIInChI=1S/C16H23N5OS/c22-15(12-20-10-6-1-2-7-11-20)13-23-16-17-18-19-21(16)14-8-4-3-5-9-14/h3-5,8-9,15,22H,1-2,6-7,10-13H2
InChIKeyXEHSTNLSIWFKKJ-UHFFFAOYSA-N
XLogP1.99
TPSA67.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.46
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-3-(1-phenyltetrazol-5-yl)sulfanylpropan-2-ol?
The IUPAC name of 1-(azepan-1-yl)-3-(1-phenyltetrazol-5-yl)sulfanylpropan-2-ol (CID 70682154) is 1-(azepan-1-yl)-3-(1-phenyltetrazol-5-yl)sulfanylpropan-2-ol.
What is the SMILES notation for 1-(azepan-1-yl)-3-(1-phenyltetrazol-5-yl)sulfanylpropan-2-ol?
The canonical SMILES for 1-(azepan-1-yl)-3-(1-phenyltetrazol-5-yl)sulfanylpropan-2-ol is OC(CSc1nnnn1-c1ccccc1)CN1CCCCCC1.
What is the InChIKey of 1-(azepan-1-yl)-3-(1-phenyltetrazol-5-yl)sulfanylpropan-2-ol?
The InChIKey is XEHSTNLSIWFKKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5OS/c22-15(12-20-10-6-1-2-7-11-20)13-23-16-17-18-19-21(16)14-8-4-3-5-9-14/h3-5,8-9,15,22H,1-2,6-7,10-13H2.
What are the key properties of 1-(azepan-1-yl)-3-(1-phenyltetrazol-5-yl)sulfanylpropan-2-ol?
1-(azepan-1-yl)-3-(1-phenyltetrazol-5-yl)sulfanylpropan-2-ol has a molecular weight of 333.46 g/mol, XLogP of 1.99, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-3-(1-phenyltetrazol-5-yl)sulfanylpropan-2-ol is sourced from PubChem (CID 70682154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).