6-(azetidin-1-yl)-12-chloro-11,13-dimethyl-8-thia-4,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;hydrochloride

C14H14Cl2N4S — CID 146624359

IUPAC6-(azetidin-1-yl)-12-chloro-11,13-dimethyl-8-thia-4,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;hydrochloride
SMILESCc1nc2sc3c(N4CCC4)nncc3c2c(C)c1Cl.Cl
InChIInChI=1S/C14H13ClN4S.ClH/c1-7-10-9-6-16-18-13(19-4-3-5-19)12(9)20-14(10)17-8(2)11(7)15;/h6H,3-5H2,1-2H3;1H
InChIKeyZJCYIAVSDWOZNQ-UHFFFAOYSA-N
MW341.27 g/mol
LogP4.14
Rot. Bonds1

About 6-(azetidin-1-yl)-12-chloro-11,13-dimethyl-8-thia-4,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;hydrochloride

6-(azetidin-1-yl)-12-chloro-11,13-dimethyl-8-thia-4,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;hydrochloride (PubChem CID 146624359) has the molecular formula C14H14Cl2N4S and a molecular weight of 341.27 g/mol. Its IUPAC name is 6-(azetidin-1-yl)-12-chloro-11,13-dimethyl-8-thia-4,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;hydrochloride.

Molecular Properties

Compound Name6-(azetidin-1-yl)-12-chloro-11,13-dimethyl-8-thia-4,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;hydrochloride
PubChem CID146624359
Molecular FormulaC14H14Cl2N4S
Molecular Weight341.27 g/mol
Exact Mass340.03
IUPAC Name6-(azetidin-1-yl)-12-chloro-11,13-dimethyl-8-thia-4,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;hydrochloride
SMILESCc1nc2sc3c(N4CCC4)nncc3c2c(C)c1Cl.Cl
InChIInChI=1S/C14H13ClN4S.ClH/c1-7-10-9-6-16-18-13(19-4-3-5-19)12(9)20-14(10)17-8(2)11(7)15;/h6H,3-5H2,1-2H3;1H
InChIKeyZJCYIAVSDWOZNQ-UHFFFAOYSA-N
XLogP4.14
TPSA41.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.27
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 6-(azetidin-1-yl)-12-chloro-11,13-dimethyl-8-thia-4,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(azetidin-1-yl)-12-chloro-11,13-dimethyl-8-thia-4,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;hydrochloride?
The IUPAC name of 6-(azetidin-1-yl)-12-chloro-11,13-dimethyl-8-thia-4,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;hydrochloride (CID 146624359) is 6-(azetidin-1-yl)-12-chloro-11,13-dimethyl-8-thia-4,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;hydrochloride.
What is the SMILES notation for 6-(azetidin-1-yl)-12-chloro-11,13-dimethyl-8-thia-4,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;hydrochloride?
The canonical SMILES for 6-(azetidin-1-yl)-12-chloro-11,13-dimethyl-8-thia-4,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;hydrochloride is Cc1nc2sc3c(N4CCC4)nncc3c2c(C)c1Cl.Cl.
What is the InChIKey of 6-(azetidin-1-yl)-12-chloro-11,13-dimethyl-8-thia-4,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;hydrochloride?
The InChIKey is ZJCYIAVSDWOZNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN4S.ClH/c1-7-10-9-6-16-18-13(19-4-3-5-19)12(9)20-14(10)17-8(2)11(7)15;/h6H,3-5H2,1-2H3;1H.
What are the key properties of 6-(azetidin-1-yl)-12-chloro-11,13-dimethyl-8-thia-4,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;hydrochloride?
6-(azetidin-1-yl)-12-chloro-11,13-dimethyl-8-thia-4,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;hydrochloride has a molecular weight of 341.27 g/mol, XLogP of 4.14, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(azetidin-1-yl)-12-chloro-11,13-dimethyl-8-thia-4,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;hydrochloride is sourced from PubChem (CID 146624359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).