4-chloro-5,12-dimethyl-6-thia-1,8,10-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-11-one;hydrochloride

C10H11Cl2N3OS — CID 12724327

IUPAC4-chloro-5,12-dimethyl-6-thia-1,8,10-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-11-one;hydrochloride
SMILESCc1sc2c(c1Cl)CN1C(=N2)NC(=O)C1C.Cl
InChIInChI=1S/C10H10ClN3OS.ClH/c1-4-8(15)12-10-13-9-6(3-14(4)10)7(11)5(2)16-9;/h4H,3H2,1-2H3,(H,12,13,15);1H
InChIKeyVEBKQRHIUGQSKZ-UHFFFAOYSA-N
MW292.19 g/mol
LogP2.45
Rot. Bonds

About 4-chloro-5,12-dimethyl-6-thia-1,8,10-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-11-one;hydrochloride

4-chloro-5,12-dimethyl-6-thia-1,8,10-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-11-one;hydrochloride (PubChem CID 12724327) has the molecular formula C10H11Cl2N3OS and a molecular weight of 292.19 g/mol. Its IUPAC name is 4-chloro-5,12-dimethyl-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-5,12-dimethyl-6-thia-1,8,10-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-11-one;hydrochloride
PubChem CID12724327
Molecular FormulaC10H11Cl2N3OS
Molecular Weight292.19 g/mol
Exact Mass291.00
IUPAC Name4-chloro-5,12-dimethyl-6-thia-1,8,10-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-11-one;hydrochloride
SMILESCc1sc2c(c1Cl)CN1C(=N2)NC(=O)C1C.Cl
InChIInChI=1S/C10H10ClN3OS.ClH/c1-4-8(15)12-10-13-9-6(3-14(4)10)7(11)5(2)16-9;/h4H,3H2,1-2H3,(H,12,13,15);1H
InChIKeyVEBKQRHIUGQSKZ-UHFFFAOYSA-N
XLogP2.45
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.19
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5,12-dimethyl-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-5,12-dimethyl-6-thia-1,8,10-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-11-one;hydrochloride (CID 12724327) is 4-chloro-5,12-dimethyl-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-5,12-dimethyl-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-5,12-dimethyl-6-thia-1,8,10-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-11-one;hydrochloride is Cc1sc2c(c1Cl)CN1C(=N2)NC(=O)C1C.Cl.
What is the InChIKey of 4-chloro-5,12-dimethyl-6-thia-1,8,10-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-11-one;hydrochloride?
The InChIKey is VEBKQRHIUGQSKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClN3OS.ClH/c1-4-8(15)12-10-13-9-6(3-14(4)10)7(11)5(2)16-9;/h4H,3H2,1-2H3,(H,12,13,15);1H.
What are the key properties of 4-chloro-5,12-dimethyl-6-thia-1,8,10-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-11-one;hydrochloride?
4-chloro-5,12-dimethyl-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 292.19 g/mol, XLogP of 2.45, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5,12-dimethyl-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 12724327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).