3-[5-(sulfanylmethyl)tetrazol-2-yl]propanenitrile

C5H7N5S — CID 138495391

IUPAC3-[5-(sulfanylmethyl)tetrazol-2-yl]propanenitrile
SMILESN#CCCn1nnc(CS)n1
InChIInChI=1S/C5H7N5S/c6-2-1-3-10-8-5(4-11)7-9-10/h11H,1,3-4H2
InChIKeyPKICHRLBRJWWCG-UHFFFAOYSA-N
MW169.21 g/mol
LogP0.02
Rot. Bonds3

About 3-[5-(sulfanylmethyl)tetrazol-2-yl]propanenitrile

3-[5-(sulfanylmethyl)tetrazol-2-yl]propanenitrile (PubChem CID 138495391) has the molecular formula C5H7N5S and a molecular weight of 169.21 g/mol. Its IUPAC name is 3-[5-(sulfanylmethyl)tetrazol-2-yl]propanenitrile.

Molecular Properties

Compound Name3-[5-(sulfanylmethyl)tetrazol-2-yl]propanenitrile
PubChem CID138495391
Molecular FormulaC5H7N5S
Molecular Weight169.21 g/mol
Exact Mass169.04
IUPAC Name3-[5-(sulfanylmethyl)tetrazol-2-yl]propanenitrile
SMILESN#CCCn1nnc(CS)n1
InChIInChI=1S/C5H7N5S/c6-2-1-3-10-8-5(4-11)7-9-10/h11H,1,3-4H2
InChIKeyPKICHRLBRJWWCG-UHFFFAOYSA-N
XLogP0.02
TPSA67.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.21
LogP ≤ 50.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(sulfanylmethyl)tetrazol-2-yl]propanenitrile?
The IUPAC name of 3-[5-(sulfanylmethyl)tetrazol-2-yl]propanenitrile (CID 138495391) is 3-[5-(sulfanylmethyl)tetrazol-2-yl]propanenitrile.
What is the SMILES notation for 3-[5-(sulfanylmethyl)tetrazol-2-yl]propanenitrile?
The canonical SMILES for 3-[5-(sulfanylmethyl)tetrazol-2-yl]propanenitrile is N#CCCn1nnc(CS)n1.
What is the InChIKey of 3-[5-(sulfanylmethyl)tetrazol-2-yl]propanenitrile?
The InChIKey is PKICHRLBRJWWCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7N5S/c6-2-1-3-10-8-5(4-11)7-9-10/h11H,1,3-4H2.
What are the key properties of 3-[5-(sulfanylmethyl)tetrazol-2-yl]propanenitrile?
3-[5-(sulfanylmethyl)tetrazol-2-yl]propanenitrile has a molecular weight of 169.21 g/mol, XLogP of 0.02, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(sulfanylmethyl)tetrazol-2-yl]propanenitrile is sourced from PubChem (CID 138495391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).