12-methyl-4-phenyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-amine

C15H12N4S — CID 20823959

IUPAC12-methyl-4-phenyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-amine
SMILESCc1cnc2c(N)nc3cc(-c4ccccc4)sc3n12
InChIInChI=1S/C15H12N4S/c1-9-8-17-14-13(16)18-11-7-12(20-15(11)19(9)14)10-5-3-2-4-6-10/h2-8H,1H3,(H2,16,18)
InChIKeyCDXQICBCQUQXMP-UHFFFAOYSA-N
MW280.36 g/mol
LogP3.50
Rot. Bonds1

About 12-methyl-4-phenyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-amine

12-methyl-4-phenyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-amine (PubChem CID 20823959) has the molecular formula C15H12N4S and a molecular weight of 280.36 g/mol. Its IUPAC name is 12-methyl-4-phenyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-amine.

Molecular Properties

Compound Name12-methyl-4-phenyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-amine
PubChem CID20823959
Molecular FormulaC15H12N4S
Molecular Weight280.36 g/mol
Exact Mass280.08
IUPAC Name12-methyl-4-phenyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-amine
SMILESCc1cnc2c(N)nc3cc(-c4ccccc4)sc3n12
InChIInChI=1S/C15H12N4S/c1-9-8-17-14-13(16)18-11-7-12(20-15(11)19(9)14)10-5-3-2-4-6-10/h2-8H,1H3,(H2,16,18)
InChIKeyCDXQICBCQUQXMP-UHFFFAOYSA-N
XLogP3.50
TPSA56.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 12-methyl-4-phenyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-amine?
The IUPAC name of 12-methyl-4-phenyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-amine (CID 20823959) is 12-methyl-4-phenyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-amine.
What is the SMILES notation for 12-methyl-4-phenyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-amine?
The canonical SMILES for 12-methyl-4-phenyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-amine is Cc1cnc2c(N)nc3cc(-c4ccccc4)sc3n12.
What is the InChIKey of 12-methyl-4-phenyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-amine?
The InChIKey is CDXQICBCQUQXMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N4S/c1-9-8-17-14-13(16)18-11-7-12(20-15(11)19(9)14)10-5-3-2-4-6-10/h2-8H,1H3,(H2,16,18).
What are the key properties of 12-methyl-4-phenyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-amine?
12-methyl-4-phenyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-amine has a molecular weight of 280.36 g/mol, XLogP of 3.50, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-methyl-4-phenyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-amine is sourced from PubChem (CID 20823959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).