11-cyclopropyl-13-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine

C13H9F3N4S — CID 25190905

IUPAC11-cyclopropyl-13-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine
SMILESNc1ncnc2c1sc1nc(C3CC3)cc(C(F)(F)F)c12
InChIInChI=1S/C13H9F3N4S/c14-13(15,16)6-3-7(5-1-2-5)20-12-8(6)9-10(21-12)11(17)19-4-18-9/h3-5H,1-2H2,(H2,17,18,19)
InChIKeyCRXPAIPXKPBRLN-UHFFFAOYSA-N
MW310.30 g/mol
LogP3.72
Rot. Bonds1

About 11-cyclopropyl-13-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine

11-cyclopropyl-13-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine (PubChem CID 25190905) has the molecular formula C13H9F3N4S and a molecular weight of 310.30 g/mol. Its IUPAC name is 11-cyclopropyl-13-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine.

Molecular Properties

Compound Name11-cyclopropyl-13-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine
PubChem CID25190905
Molecular FormulaC13H9F3N4S
Molecular Weight310.30 g/mol
Exact Mass310.05
IUPAC Name11-cyclopropyl-13-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine
SMILESNc1ncnc2c1sc1nc(C3CC3)cc(C(F)(F)F)c12
InChIInChI=1S/C13H9F3N4S/c14-13(15,16)6-3-7(5-1-2-5)20-12-8(6)9-10(21-12)11(17)19-4-18-9/h3-5H,1-2H2,(H2,17,18,19)
InChIKeyCRXPAIPXKPBRLN-UHFFFAOYSA-N
XLogP3.72
TPSA64.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.30
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 11-cyclopropyl-13-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-cyclopropyl-13-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine?
The IUPAC name of 11-cyclopropyl-13-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine (CID 25190905) is 11-cyclopropyl-13-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine.
What is the SMILES notation for 11-cyclopropyl-13-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine?
The canonical SMILES for 11-cyclopropyl-13-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine is Nc1ncnc2c1sc1nc(C3CC3)cc(C(F)(F)F)c12.
What is the InChIKey of 11-cyclopropyl-13-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine?
The InChIKey is CRXPAIPXKPBRLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F3N4S/c14-13(15,16)6-3-7(5-1-2-5)20-12-8(6)9-10(21-12)11(17)19-4-18-9/h3-5H,1-2H2,(H2,17,18,19).
What are the key properties of 11-cyclopropyl-13-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine?
11-cyclopropyl-13-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine has a molecular weight of 310.30 g/mol, XLogP of 3.72, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-cyclopropyl-13-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine is sourced from PubChem (CID 25190905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).