N-benzyl-11-chloro-10,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine

C17H15ClN4S — CID 89452737

IUPACN-benzyl-11-chloro-10,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine
SMILESCc1nc2sc3c(NCc4ccccc4)n[nH]c3c2c(C)c1Cl
InChIInChI=1S/C17H15ClN4S/c1-9-12-14-15(23-17(12)20-10(2)13(9)18)16(22-21-14)19-8-11-6-4-3-5-7-11/h3-7H,8H2,1-2H3,(H2,19,21,22)
InChIKeyKKEBGWLPKZZXLT-UHFFFAOYSA-N
MW342.86 g/mol
LogP5.05
Rot. Bonds3

About N-benzyl-11-chloro-10,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine

N-benzyl-11-chloro-10,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine (PubChem CID 89452737) has the molecular formula C17H15ClN4S and a molecular weight of 342.86 g/mol. Its IUPAC name is N-benzyl-11-chloro-10,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine.

Molecular Properties

Compound NameN-benzyl-11-chloro-10,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine
PubChem CID89452737
Molecular FormulaC17H15ClN4S
Molecular Weight342.86 g/mol
Exact Mass342.07
IUPAC NameN-benzyl-11-chloro-10,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine
SMILESCc1nc2sc3c(NCc4ccccc4)n[nH]c3c2c(C)c1Cl
InChIInChI=1S/C17H15ClN4S/c1-9-12-14-15(23-17(12)20-10(2)13(9)18)16(22-21-14)19-8-11-6-4-3-5-7-11/h3-7H,8H2,1-2H3,(H2,19,21,22)
InChIKeyKKEBGWLPKZZXLT-UHFFFAOYSA-N
XLogP5.05
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.86
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-benzyl-11-chloro-10,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-11-chloro-10,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine?
The IUPAC name of N-benzyl-11-chloro-10,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine (CID 89452737) is N-benzyl-11-chloro-10,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine.
What is the SMILES notation for N-benzyl-11-chloro-10,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine?
The canonical SMILES for N-benzyl-11-chloro-10,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine is Cc1nc2sc3c(NCc4ccccc4)n[nH]c3c2c(C)c1Cl.
What is the InChIKey of N-benzyl-11-chloro-10,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine?
The InChIKey is KKEBGWLPKZZXLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN4S/c1-9-12-14-15(23-17(12)20-10(2)13(9)18)16(22-21-14)19-8-11-6-4-3-5-7-11/h3-7H,8H2,1-2H3,(H2,19,21,22).
What are the key properties of N-benzyl-11-chloro-10,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine?
N-benzyl-11-chloro-10,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine has a molecular weight of 342.86 g/mol, XLogP of 5.05, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-11-chloro-10,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine is sourced from PubChem (CID 89452737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).