3-[(2,4-dichlorophenyl)methylsulfanyl]pyrazine-2-carbonitrile

C12H7Cl2N3S — CID 594508

IUPAC3-[(2,4-dichlorophenyl)methylsulfanyl]pyrazine-2-carbonitrile
SMILESN#Cc1nccnc1SCc1ccc(Cl)cc1Cl
InChIInChI=1S/C12H7Cl2N3S/c13-9-2-1-8(10(14)5-9)7-18-12-11(6-15)16-3-4-17-12/h1-5H,7H2
InChIKeyHHTDYIKEIIFWLB-UHFFFAOYSA-N
MW296.18 g/mol
LogP3.95
Rot. Bonds3

About 3-[(2,4-dichlorophenyl)methylsulfanyl]pyrazine-2-carbonitrile

3-[(2,4-dichlorophenyl)methylsulfanyl]pyrazine-2-carbonitrile (PubChem CID 594508) has the molecular formula C12H7Cl2N3S and a molecular weight of 296.18 g/mol. Its IUPAC name is 3-[(2,4-dichlorophenyl)methylsulfanyl]pyrazine-2-carbonitrile.

Molecular Properties

Compound Name3-[(2,4-dichlorophenyl)methylsulfanyl]pyrazine-2-carbonitrile
PubChem CID594508
Molecular FormulaC12H7Cl2N3S
Molecular Weight296.18 g/mol
Exact Mass294.97
IUPAC Name3-[(2,4-dichlorophenyl)methylsulfanyl]pyrazine-2-carbonitrile
SMILESN#Cc1nccnc1SCc1ccc(Cl)cc1Cl
InChIInChI=1S/C12H7Cl2N3S/c13-9-2-1-8(10(14)5-9)7-18-12-11(6-15)16-3-4-17-12/h1-5H,7H2
InChIKeyHHTDYIKEIIFWLB-UHFFFAOYSA-N
XLogP3.95
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.18
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(2,4-dichlorophenyl)methylsulfanyl]pyrazine-2-carbonitrile?
The IUPAC name of 3-[(2,4-dichlorophenyl)methylsulfanyl]pyrazine-2-carbonitrile (CID 594508) is 3-[(2,4-dichlorophenyl)methylsulfanyl]pyrazine-2-carbonitrile.
What is the SMILES notation for 3-[(2,4-dichlorophenyl)methylsulfanyl]pyrazine-2-carbonitrile?
The canonical SMILES for 3-[(2,4-dichlorophenyl)methylsulfanyl]pyrazine-2-carbonitrile is N#Cc1nccnc1SCc1ccc(Cl)cc1Cl.
What is the InChIKey of 3-[(2,4-dichlorophenyl)methylsulfanyl]pyrazine-2-carbonitrile?
The InChIKey is HHTDYIKEIIFWLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7Cl2N3S/c13-9-2-1-8(10(14)5-9)7-18-12-11(6-15)16-3-4-17-12/h1-5H,7H2.
What are the key properties of 3-[(2,4-dichlorophenyl)methylsulfanyl]pyrazine-2-carbonitrile?
3-[(2,4-dichlorophenyl)methylsulfanyl]pyrazine-2-carbonitrile has a molecular weight of 296.18 g/mol, XLogP of 3.95, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,4-dichlorophenyl)methylsulfanyl]pyrazine-2-carbonitrile is sourced from PubChem (CID 594508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).