2-chloro-11-propan-2-ylsulfanyl-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene

C11H13ClN4S — CID 11173231

IUPAC2-chloro-11-propan-2-ylsulfanyl-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene
SMILESCC(C)Sc1nc2nc3c(c(Cl)n2n1)CCC3
InChIInChI=1S/C11H13ClN4S/c1-6(2)17-11-14-10-13-8-5-3-4-7(8)9(12)16(10)15-11/h6H,3-5H2,1-2H3
InChIKeyKVZAGRSICITGHR-UHFFFAOYSA-N
MW268.77 g/mol
LogP2.77
Rot. Bonds2

About 2-chloro-11-propan-2-ylsulfanyl-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene

2-chloro-11-propan-2-ylsulfanyl-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene (PubChem CID 11173231) has the molecular formula C11H13ClN4S and a molecular weight of 268.77 g/mol. Its IUPAC name is 2-chloro-11-propan-2-ylsulfanyl-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene.

Molecular Properties

Compound Name2-chloro-11-propan-2-ylsulfanyl-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene
PubChem CID11173231
Molecular FormulaC11H13ClN4S
Molecular Weight268.77 g/mol
Exact Mass268.05
IUPAC Name2-chloro-11-propan-2-ylsulfanyl-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene
SMILESCC(C)Sc1nc2nc3c(c(Cl)n2n1)CCC3
InChIInChI=1S/C11H13ClN4S/c1-6(2)17-11-14-10-13-8-5-3-4-7(8)9(12)16(10)15-11/h6H,3-5H2,1-2H3
InChIKeyKVZAGRSICITGHR-UHFFFAOYSA-N
XLogP2.77
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.77
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-11-propan-2-ylsulfanyl-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene?
The IUPAC name of 2-chloro-11-propan-2-ylsulfanyl-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene (CID 11173231) is 2-chloro-11-propan-2-ylsulfanyl-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene.
What is the SMILES notation for 2-chloro-11-propan-2-ylsulfanyl-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene?
The canonical SMILES for 2-chloro-11-propan-2-ylsulfanyl-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene is CC(C)Sc1nc2nc3c(c(Cl)n2n1)CCC3.
What is the InChIKey of 2-chloro-11-propan-2-ylsulfanyl-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene?
The InChIKey is KVZAGRSICITGHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN4S/c1-6(2)17-11-14-10-13-8-5-3-4-7(8)9(12)16(10)15-11/h6H,3-5H2,1-2H3.
What are the key properties of 2-chloro-11-propan-2-ylsulfanyl-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene?
2-chloro-11-propan-2-ylsulfanyl-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene has a molecular weight of 268.77 g/mol, XLogP of 2.77, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-11-propan-2-ylsulfanyl-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene is sourced from PubChem (CID 11173231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).