5-methyl-13-thia-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3,5,7,9-pentaen-7-amine

C11H12N4S — CID 96598684

IUPAC5-methyl-13-thia-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3,5,7,9-pentaen-7-amine
SMILESCc1nc(N)c2cc3c(nc2n1)CSCC3
InChIInChI=1S/C11H12N4S/c1-6-13-10(12)8-4-7-2-3-16-5-9(7)15-11(8)14-6/h4H,2-3,5H2,1H3,(H2,12,13,14,15)
InChIKeyRLVLJLJKZVYDOW-UHFFFAOYSA-N
MW232.31 g/mol
LogP1.70
Rot. Bonds

About 5-methyl-13-thia-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3,5,7,9-pentaen-7-amine

5-methyl-13-thia-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3,5,7,9-pentaen-7-amine (PubChem CID 96598684) has the molecular formula C11H12N4S and a molecular weight of 232.31 g/mol. Its IUPAC name is 5-methyl-13-thia-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3,5,7,9-pentaen-7-amine.

Molecular Properties

Compound Name5-methyl-13-thia-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3,5,7,9-pentaen-7-amine
PubChem CID96598684
Molecular FormulaC11H12N4S
Molecular Weight232.31 g/mol
Exact Mass232.08
IUPAC Name5-methyl-13-thia-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3,5,7,9-pentaen-7-amine
SMILESCc1nc(N)c2cc3c(nc2n1)CSCC3
InChIInChI=1S/C11H12N4S/c1-6-13-10(12)8-4-7-2-3-16-5-9(7)15-11(8)14-6/h4H,2-3,5H2,1H3,(H2,12,13,14,15)
InChIKeyRLVLJLJKZVYDOW-UHFFFAOYSA-N
XLogP1.70
TPSA64.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.31
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-13-thia-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3,5,7,9-pentaen-7-amine?
The IUPAC name of 5-methyl-13-thia-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3,5,7,9-pentaen-7-amine (CID 96598684) is 5-methyl-13-thia-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3,5,7,9-pentaen-7-amine.
What is the SMILES notation for 5-methyl-13-thia-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3,5,7,9-pentaen-7-amine?
The canonical SMILES for 5-methyl-13-thia-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3,5,7,9-pentaen-7-amine is Cc1nc(N)c2cc3c(nc2n1)CSCC3.
What is the InChIKey of 5-methyl-13-thia-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3,5,7,9-pentaen-7-amine?
The InChIKey is RLVLJLJKZVYDOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4S/c1-6-13-10(12)8-4-7-2-3-16-5-9(7)15-11(8)14-6/h4H,2-3,5H2,1H3,(H2,12,13,14,15).
What are the key properties of 5-methyl-13-thia-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3,5,7,9-pentaen-7-amine?
5-methyl-13-thia-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3,5,7,9-pentaen-7-amine has a molecular weight of 232.31 g/mol, XLogP of 1.70, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-13-thia-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3,5,7,9-pentaen-7-amine is sourced from PubChem (CID 96598684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).