2-(4-azidophenyl)sulfanylpyridine-3-carbonitrile

C12H7N5S — CID 169325260

IUPAC2-(4-azidophenyl)sulfanylpyridine-3-carbonitrile
SMILESN#Cc1cccnc1Sc1ccc(N=[N+]=[N-])cc1
InChIInChI=1S/C12H7N5S/c13-8-9-2-1-7-15-12(9)18-11-5-3-10(4-6-11)16-17-14/h1-7H
InChIKeyMOCQOYWWCLRACU-UHFFFAOYSA-N
MW253.29 g/mol
LogP4.05
Rot. Bonds3

About 2-(4-azidophenyl)sulfanylpyridine-3-carbonitrile

2-(4-azidophenyl)sulfanylpyridine-3-carbonitrile (PubChem CID 169325260) has the molecular formula C12H7N5S and a molecular weight of 253.29 g/mol. Its IUPAC name is 2-(4-azidophenyl)sulfanylpyridine-3-carbonitrile.

Molecular Properties

Compound Name2-(4-azidophenyl)sulfanylpyridine-3-carbonitrile
PubChem CID169325260
Molecular FormulaC12H7N5S
Molecular Weight253.29 g/mol
Exact Mass253.04
IUPAC Name2-(4-azidophenyl)sulfanylpyridine-3-carbonitrile
SMILESN#Cc1cccnc1Sc1ccc(N=[N+]=[N-])cc1
InChIInChI=1S/C12H7N5S/c13-8-9-2-1-7-15-12(9)18-11-5-3-10(4-6-11)16-17-14/h1-7H
InChIKeyMOCQOYWWCLRACU-UHFFFAOYSA-N
XLogP4.05
TPSA85.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.29
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-azidophenyl)sulfanylpyridine-3-carbonitrile?
The IUPAC name of 2-(4-azidophenyl)sulfanylpyridine-3-carbonitrile (CID 169325260) is 2-(4-azidophenyl)sulfanylpyridine-3-carbonitrile.
What is the SMILES notation for 2-(4-azidophenyl)sulfanylpyridine-3-carbonitrile?
The canonical SMILES for 2-(4-azidophenyl)sulfanylpyridine-3-carbonitrile is N#Cc1cccnc1Sc1ccc(N=[N+]=[N-])cc1.
What is the InChIKey of 2-(4-azidophenyl)sulfanylpyridine-3-carbonitrile?
The InChIKey is MOCQOYWWCLRACU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7N5S/c13-8-9-2-1-7-15-12(9)18-11-5-3-10(4-6-11)16-17-14/h1-7H.
What are the key properties of 2-(4-azidophenyl)sulfanylpyridine-3-carbonitrile?
2-(4-azidophenyl)sulfanylpyridine-3-carbonitrile has a molecular weight of 253.29 g/mol, XLogP of 4.05, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-azidophenyl)sulfanylpyridine-3-carbonitrile is sourced from PubChem (CID 169325260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).