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

C17H16N4S — CID 89445242

IUPACN-benzyl-10,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine
SMILESCc1cc(C)c2c(n1)sc1c(NCc3ccccc3)n[nH]c12
InChIInChI=1S/C17H16N4S/c1-10-8-11(2)19-17-13(10)14-15(22-17)16(21-20-14)18-9-12-6-4-3-5-7-12/h3-8H,9H2,1-2H3,(H2,18,20,21)
InChIKeyOKALEASRBAPURD-UHFFFAOYSA-N
MW308.41 g/mol
LogP4.40
Rot. Bonds3

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

N-benzyl-10,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine (PubChem CID 89445242) has the molecular formula C17H16N4S and a molecular weight of 308.41 g/mol. Its IUPAC name is N-benzyl-10,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine.

Molecular Properties

Compound NameN-benzyl-10,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine
PubChem CID89445242
Molecular FormulaC17H16N4S
Molecular Weight308.41 g/mol
Exact Mass308.11
IUPAC NameN-benzyl-10,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine
SMILESCc1cc(C)c2c(n1)sc1c(NCc3ccccc3)n[nH]c12
InChIInChI=1S/C17H16N4S/c1-10-8-11(2)19-17-13(10)14-15(22-17)16(21-20-14)18-9-12-6-4-3-5-7-12/h3-8H,9H2,1-2H3,(H2,18,20,21)
InChIKeyOKALEASRBAPURD-UHFFFAOYSA-N
XLogP4.40
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.41
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-10,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine?
The IUPAC name of N-benzyl-10,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine (CID 89445242) is N-benzyl-10,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine.
What is the SMILES notation for N-benzyl-10,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine?
The canonical SMILES for N-benzyl-10,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine is Cc1cc(C)c2c(n1)sc1c(NCc3ccccc3)n[nH]c12.
What is the InChIKey of N-benzyl-10,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine?
The InChIKey is OKALEASRBAPURD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4S/c1-10-8-11(2)19-17-13(10)14-15(22-17)16(21-20-14)18-9-12-6-4-3-5-7-12/h3-8H,9H2,1-2H3,(H2,18,20,21).
What are the key properties of N-benzyl-10,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine?
N-benzyl-10,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine has a molecular weight of 308.41 g/mol, XLogP of 4.40, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-10,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine is sourced from PubChem (CID 89445242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).