4-chloro-5-methyl-6-thia-1,8,10-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-11-one;hydrochloride

C9H9Cl2N3OS — CID 12724321

IUPAC4-chloro-5-methyl-6-thia-1,8,10-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-11-one;hydrochloride
SMILESCc1sc2c(c1Cl)CN1CC(=O)NC1=N2.Cl
InChIInChI=1S/C9H8ClN3OS.ClH/c1-4-7(10)5-2-13-3-6(14)11-9(13)12-8(5)15-4;/h2-3H2,1H3,(H,11,12,14);1H
InChIKeyDRNPQYXWFMBFKT-UHFFFAOYSA-N
MW278.16 g/mol
LogP2.06
Rot. Bonds

About 4-chloro-5-methyl-6-thia-1,8,10-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-11-one;hydrochloride

4-chloro-5-methyl-6-thia-1,8,10-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-11-one;hydrochloride (PubChem CID 12724321) has the molecular formula C9H9Cl2N3OS and a molecular weight of 278.16 g/mol. Its IUPAC name is 4-chloro-5-methyl-6-thia-1,8,10-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-11-one;hydrochloride.

Molecular Properties

Compound Name4-chloro-5-methyl-6-thia-1,8,10-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-11-one;hydrochloride
PubChem CID12724321
Molecular FormulaC9H9Cl2N3OS
Molecular Weight278.16 g/mol
Exact Mass276.98
IUPAC Name4-chloro-5-methyl-6-thia-1,8,10-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-11-one;hydrochloride
SMILESCc1sc2c(c1Cl)CN1CC(=O)NC1=N2.Cl
InChIInChI=1S/C9H8ClN3OS.ClH/c1-4-7(10)5-2-13-3-6(14)11-9(13)12-8(5)15-4;/h2-3H2,1H3,(H,11,12,14);1H
InChIKeyDRNPQYXWFMBFKT-UHFFFAOYSA-N
XLogP2.06
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.16
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-methyl-6-thia-1,8,10-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-11-one;hydrochloride?
The IUPAC name of 4-chloro-5-methyl-6-thia-1,8,10-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-11-one;hydrochloride (CID 12724321) is 4-chloro-5-methyl-6-thia-1,8,10-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-11-one;hydrochloride.
What is the SMILES notation for 4-chloro-5-methyl-6-thia-1,8,10-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-11-one;hydrochloride?
The canonical SMILES for 4-chloro-5-methyl-6-thia-1,8,10-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-11-one;hydrochloride is Cc1sc2c(c1Cl)CN1CC(=O)NC1=N2.Cl.
What is the InChIKey of 4-chloro-5-methyl-6-thia-1,8,10-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-11-one;hydrochloride?
The InChIKey is DRNPQYXWFMBFKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClN3OS.ClH/c1-4-7(10)5-2-13-3-6(14)11-9(13)12-8(5)15-4;/h2-3H2,1H3,(H,11,12,14);1H.
What are the key properties of 4-chloro-5-methyl-6-thia-1,8,10-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-11-one;hydrochloride?
4-chloro-5-methyl-6-thia-1,8,10-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-11-one;hydrochloride has a molecular weight of 278.16 g/mol, XLogP of 2.06, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-methyl-6-thia-1,8,10-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-11-one;hydrochloride is sourced from PubChem (CID 12724321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).