4-[2-(1-methyltetrazol-5-yl)sulfanylethoxy]benzonitrile

C11H11N5OS — CID 2536568

IUPAC4-[2-(1-methyltetrazol-5-yl)sulfanylethoxy]benzonitrile
SMILESCn1nnnc1SCCOc1ccc(C#N)cc1
InChIInChI=1S/C11H11N5OS/c1-16-11(13-14-15-16)18-7-6-17-10-4-2-9(8-12)3-5-10/h2-5H,6-7H2,1H3
InChIKeyQCQOJQSRVJBGPA-UHFFFAOYSA-N
MW261.31 g/mol
LogP1.25
Rot. Bonds5

About 4-[2-(1-methyltetrazol-5-yl)sulfanylethoxy]benzonitrile

4-[2-(1-methyltetrazol-5-yl)sulfanylethoxy]benzonitrile (PubChem CID 2536568) has the molecular formula C11H11N5OS and a molecular weight of 261.31 g/mol. Its IUPAC name is 4-[2-(1-methyltetrazol-5-yl)sulfanylethoxy]benzonitrile.

Molecular Properties

Compound Name4-[2-(1-methyltetrazol-5-yl)sulfanylethoxy]benzonitrile
PubChem CID2536568
Molecular FormulaC11H11N5OS
Molecular Weight261.31 g/mol
Exact Mass261.07
IUPAC Name4-[2-(1-methyltetrazol-5-yl)sulfanylethoxy]benzonitrile
SMILESCn1nnnc1SCCOc1ccc(C#N)cc1
InChIInChI=1S/C11H11N5OS/c1-16-11(13-14-15-16)18-7-6-17-10-4-2-9(8-12)3-5-10/h2-5H,6-7H2,1H3
InChIKeyQCQOJQSRVJBGPA-UHFFFAOYSA-N
XLogP1.25
TPSA76.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.31
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(1-methyltetrazol-5-yl)sulfanylethoxy]benzonitrile?
The IUPAC name of 4-[2-(1-methyltetrazol-5-yl)sulfanylethoxy]benzonitrile (CID 2536568) is 4-[2-(1-methyltetrazol-5-yl)sulfanylethoxy]benzonitrile.
What is the SMILES notation for 4-[2-(1-methyltetrazol-5-yl)sulfanylethoxy]benzonitrile?
The canonical SMILES for 4-[2-(1-methyltetrazol-5-yl)sulfanylethoxy]benzonitrile is Cn1nnnc1SCCOc1ccc(C#N)cc1.
What is the InChIKey of 4-[2-(1-methyltetrazol-5-yl)sulfanylethoxy]benzonitrile?
The InChIKey is QCQOJQSRVJBGPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N5OS/c1-16-11(13-14-15-16)18-7-6-17-10-4-2-9(8-12)3-5-10/h2-5H,6-7H2,1H3.
What are the key properties of 4-[2-(1-methyltetrazol-5-yl)sulfanylethoxy]benzonitrile?
4-[2-(1-methyltetrazol-5-yl)sulfanylethoxy]benzonitrile has a molecular weight of 261.31 g/mol, XLogP of 1.25, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1-methyltetrazol-5-yl)sulfanylethoxy]benzonitrile is sourced from PubChem (CID 2536568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).