2-[(4-chlorophenyl)methylsulfanyl]-5-pyrazin-2-yl-1,3,4-thiadiazole

C13H9ClN4S2 — CID 71458553

IUPAC2-[(4-chlorophenyl)methylsulfanyl]-5-pyrazin-2-yl-1,3,4-thiadiazole
SMILESClc1ccc(CSc2nnc(-c3cnccn3)s2)cc1
InChIInChI=1S/C13H9ClN4S2/c14-10-3-1-9(2-4-10)8-19-13-18-17-12(20-13)11-7-15-5-6-16-11/h1-7H,8H2
InChIKeyVUPIKGBTRLOJMJ-UHFFFAOYSA-N
MW320.83 g/mol
LogP3.94
Rot. Bonds4

About 2-[(4-chlorophenyl)methylsulfanyl]-5-pyrazin-2-yl-1,3,4-thiadiazole

2-[(4-chlorophenyl)methylsulfanyl]-5-pyrazin-2-yl-1,3,4-thiadiazole (PubChem CID 71458553) has the molecular formula C13H9ClN4S2 and a molecular weight of 320.83 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methylsulfanyl]-5-pyrazin-2-yl-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methylsulfanyl]-5-pyrazin-2-yl-1,3,4-thiadiazole
PubChem CID71458553
Molecular FormulaC13H9ClN4S2
Molecular Weight320.83 g/mol
Exact Mass320.00
IUPAC Name2-[(4-chlorophenyl)methylsulfanyl]-5-pyrazin-2-yl-1,3,4-thiadiazole
SMILESClc1ccc(CSc2nnc(-c3cnccn3)s2)cc1
InChIInChI=1S/C13H9ClN4S2/c14-10-3-1-9(2-4-10)8-19-13-18-17-12(20-13)11-7-15-5-6-16-11/h1-7H,8H2
InChIKeyVUPIKGBTRLOJMJ-UHFFFAOYSA-N
XLogP3.94
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.83
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methylsulfanyl]-5-pyrazin-2-yl-1,3,4-thiadiazole?
The IUPAC name of 2-[(4-chlorophenyl)methylsulfanyl]-5-pyrazin-2-yl-1,3,4-thiadiazole (CID 71458553) is 2-[(4-chlorophenyl)methylsulfanyl]-5-pyrazin-2-yl-1,3,4-thiadiazole.
What is the SMILES notation for 2-[(4-chlorophenyl)methylsulfanyl]-5-pyrazin-2-yl-1,3,4-thiadiazole?
The canonical SMILES for 2-[(4-chlorophenyl)methylsulfanyl]-5-pyrazin-2-yl-1,3,4-thiadiazole is Clc1ccc(CSc2nnc(-c3cnccn3)s2)cc1.
What is the InChIKey of 2-[(4-chlorophenyl)methylsulfanyl]-5-pyrazin-2-yl-1,3,4-thiadiazole?
The InChIKey is VUPIKGBTRLOJMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClN4S2/c14-10-3-1-9(2-4-10)8-19-13-18-17-12(20-13)11-7-15-5-6-16-11/h1-7H,8H2.
What are the key properties of 2-[(4-chlorophenyl)methylsulfanyl]-5-pyrazin-2-yl-1,3,4-thiadiazole?
2-[(4-chlorophenyl)methylsulfanyl]-5-pyrazin-2-yl-1,3,4-thiadiazole has a molecular weight of 320.83 g/mol, XLogP of 3.94, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methylsulfanyl]-5-pyrazin-2-yl-1,3,4-thiadiazole is sourced from PubChem (CID 71458553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).