3-[(4-chlorophenyl)methylsulfanyl]-5,6-dihydro-[1,3]thiazolo[2,3-c][1,2,4]triazole;hydrochloride

C11H11Cl2N3S2 — CID 2797701

IUPAC3-[(4-chlorophenyl)methylsulfanyl]-5,6-dihydro-[1,3]thiazolo[2,3-c][1,2,4]triazole;hydrochloride
SMILESCl.Clc1ccc(CSc2nnc3n2CCS3)cc1
InChIInChI=1S/C11H10ClN3S2.ClH/c12-9-3-1-8(2-4-9)7-17-11-14-13-10-15(11)5-6-16-10;/h1-4H,5-7H2;1H
InChIKeyQWSXFHVPGKWVAG-UHFFFAOYSA-N
MW320.27 g/mol
LogP3.75
Rot. Bonds3

About 3-[(4-chlorophenyl)methylsulfanyl]-5,6-dihydro-[1,3]thiazolo[2,3-c][1,2,4]triazole;hydrochloride

3-[(4-chlorophenyl)methylsulfanyl]-5,6-dihydro-[1,3]thiazolo[2,3-c][1,2,4]triazole;hydrochloride (PubChem CID 2797701) has the molecular formula C11H11Cl2N3S2 and a molecular weight of 320.27 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methylsulfanyl]-5,6-dihydro-[1,3]thiazolo[2,3-c][1,2,4]triazole;hydrochloride.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methylsulfanyl]-5,6-dihydro-[1,3]thiazolo[2,3-c][1,2,4]triazole;hydrochloride
PubChem CID2797701
Molecular FormulaC11H11Cl2N3S2
Molecular Weight320.27 g/mol
Exact Mass318.98
IUPAC Name3-[(4-chlorophenyl)methylsulfanyl]-5,6-dihydro-[1,3]thiazolo[2,3-c][1,2,4]triazole;hydrochloride
SMILESCl.Clc1ccc(CSc2nnc3n2CCS3)cc1
InChIInChI=1S/C11H10ClN3S2.ClH/c12-9-3-1-8(2-4-9)7-17-11-14-13-10-15(11)5-6-16-10;/h1-4H,5-7H2;1H
InChIKeyQWSXFHVPGKWVAG-UHFFFAOYSA-N
XLogP3.75
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.27
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methylsulfanyl]-5,6-dihydro-[1,3]thiazolo[2,3-c][1,2,4]triazole;hydrochloride?
The IUPAC name of 3-[(4-chlorophenyl)methylsulfanyl]-5,6-dihydro-[1,3]thiazolo[2,3-c][1,2,4]triazole;hydrochloride (CID 2797701) is 3-[(4-chlorophenyl)methylsulfanyl]-5,6-dihydro-[1,3]thiazolo[2,3-c][1,2,4]triazole;hydrochloride.
What is the SMILES notation for 3-[(4-chlorophenyl)methylsulfanyl]-5,6-dihydro-[1,3]thiazolo[2,3-c][1,2,4]triazole;hydrochloride?
The canonical SMILES for 3-[(4-chlorophenyl)methylsulfanyl]-5,6-dihydro-[1,3]thiazolo[2,3-c][1,2,4]triazole;hydrochloride is Cl.Clc1ccc(CSc2nnc3n2CCS3)cc1.
What is the InChIKey of 3-[(4-chlorophenyl)methylsulfanyl]-5,6-dihydro-[1,3]thiazolo[2,3-c][1,2,4]triazole;hydrochloride?
The InChIKey is QWSXFHVPGKWVAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClN3S2.ClH/c12-9-3-1-8(2-4-9)7-17-11-14-13-10-15(11)5-6-16-10;/h1-4H,5-7H2;1H.
What are the key properties of 3-[(4-chlorophenyl)methylsulfanyl]-5,6-dihydro-[1,3]thiazolo[2,3-c][1,2,4]triazole;hydrochloride?
3-[(4-chlorophenyl)methylsulfanyl]-5,6-dihydro-[1,3]thiazolo[2,3-c][1,2,4]triazole;hydrochloride has a molecular weight of 320.27 g/mol, XLogP of 3.75, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methylsulfanyl]-5,6-dihydro-[1,3]thiazolo[2,3-c][1,2,4]triazole;hydrochloride is sourced from PubChem (CID 2797701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).