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

C17H17N5S — CID 25093443

IUPAC4-[3-(aminomethyl)phenyl]-N,12-dimethyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-amine
SMILESCNc1nc2cc(-c3cccc(CN)c3)sc2n2c(C)cnc12
InChIInChI=1S/C17H17N5S/c1-10-9-20-16-15(19-2)21-13-7-14(23-17(13)22(10)16)12-5-3-4-11(6-12)8-18/h3-7,9H,8,18H2,1-2H3,(H,19,21)
InChIKeyZAUQKMTUOLGTHT-UHFFFAOYSA-N
MW323.43 g/mol
LogP3.42
Rot. Bonds3

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

4-[3-(aminomethyl)phenyl]-N,12-dimethyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-amine (PubChem CID 25093443) has the molecular formula C17H17N5S and a molecular weight of 323.43 g/mol. Its IUPAC name is 4-[3-(aminomethyl)phenyl]-N,12-dimethyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-amine.

Molecular Properties

Compound Name4-[3-(aminomethyl)phenyl]-N,12-dimethyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-amine
PubChem CID25093443
Molecular FormulaC17H17N5S
Molecular Weight323.43 g/mol
Exact Mass323.12
IUPAC Name4-[3-(aminomethyl)phenyl]-N,12-dimethyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-amine
SMILESCNc1nc2cc(-c3cccc(CN)c3)sc2n2c(C)cnc12
InChIInChI=1S/C17H17N5S/c1-10-9-20-16-15(19-2)21-13-7-14(23-17(13)22(10)16)12-5-3-4-11(6-12)8-18/h3-7,9H,8,18H2,1-2H3,(H,19,21)
InChIKeyZAUQKMTUOLGTHT-UHFFFAOYSA-N
XLogP3.42
TPSA68.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.43
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[3-(aminomethyl)phenyl]-N,12-dimethyl-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 4-[3-(aminomethyl)phenyl]-N,12-dimethyl-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 4-[3-(aminomethyl)phenyl]-N,12-dimethyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-amine (CID 25093443) is 4-[3-(aminomethyl)phenyl]-N,12-dimethyl-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 4-[3-(aminomethyl)phenyl]-N,12-dimethyl-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 4-[3-(aminomethyl)phenyl]-N,12-dimethyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-amine is CNc1nc2cc(-c3cccc(CN)c3)sc2n2c(C)cnc12.
What is the InChIKey of 4-[3-(aminomethyl)phenyl]-N,12-dimethyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-amine?
The InChIKey is ZAUQKMTUOLGTHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5S/c1-10-9-20-16-15(19-2)21-13-7-14(23-17(13)22(10)16)12-5-3-4-11(6-12)8-18/h3-7,9H,8,18H2,1-2H3,(H,19,21).
What are the key properties of 4-[3-(aminomethyl)phenyl]-N,12-dimethyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-amine?
4-[3-(aminomethyl)phenyl]-N,12-dimethyl-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 323.43 g/mol, XLogP of 3.42, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(aminomethyl)phenyl]-N,12-dimethyl-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 25093443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).