N-ethyl-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

C17H16N4S — CID 20824060

IUPACN-ethyl-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
SMILESCCNc1nc2cc(-c3ccccc3)sc2n2c(C)cnc12
InChIInChI=1S/C17H16N4S/c1-3-18-15-16-19-10-11(2)21(16)17-13(20-15)9-14(22-17)12-7-5-4-6-8-12/h4-10H,3H2,1-2H3,(H,18,20)
InChIKeyDOFSHRCUJLPYEE-UHFFFAOYSA-N
MW308.41 g/mol
LogP4.35
Rot. Bonds3

About N-ethyl-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

N-ethyl-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 20824060) has the molecular formula C17H16N4S and a molecular weight of 308.41 g/mol. Its IUPAC name is N-ethyl-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 NameN-ethyl-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 CID20824060
Molecular FormulaC17H16N4S
Molecular Weight308.41 g/mol
Exact Mass308.11
IUPAC NameN-ethyl-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
SMILESCCNc1nc2cc(-c3ccccc3)sc2n2c(C)cnc12
InChIInChI=1S/C17H16N4S/c1-3-18-15-16-19-10-11(2)21(16)17-13(20-15)9-14(22-17)12-7-5-4-6-8-12/h4-10H,3H2,1-2H3,(H,18,20)
InChIKeyDOFSHRCUJLPYEE-UHFFFAOYSA-N
XLogP4.35
TPSA42.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.41
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-ethyl-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-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 N-ethyl-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 20824060) is N-ethyl-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 N-ethyl-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 N-ethyl-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 CCNc1nc2cc(-c3ccccc3)sc2n2c(C)cnc12.
What is the InChIKey of N-ethyl-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 DOFSHRCUJLPYEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4S/c1-3-18-15-16-19-10-11(2)21(16)17-13(20-15)9-14(22-17)12-7-5-4-6-8-12/h4-10H,3H2,1-2H3,(H,18,20).
What are the key properties of N-ethyl-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?
N-ethyl-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 308.41 g/mol, XLogP of 4.35, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-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 20824060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).