N-(6-fluoro-2-pyridinyl)-5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-amine

C14H12FN5S — CID 46836709

IUPACN-(6-fluoro-2-pyridinyl)-5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-amine
SMILESFc1cccc(Nc2nc3c(s2)CCCc2[nH]ncc2-3)n1
InChIInChI=1S/C14H12FN5S/c15-11-5-2-6-12(17-11)18-14-19-13-8-7-16-20-9(8)3-1-4-10(13)21-14/h2,5-7H,1,3-4H2,(H,16,20)(H,17,18,19)
InChIKeyAJOCWRNYTHRILU-UHFFFAOYSA-N
MW301.35 g/mol
LogP3.30
Rot. Bonds2

About N-(6-fluoro-2-pyridinyl)-5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-amine

N-(6-fluoro-2-pyridinyl)-5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-amine (PubChem CID 46836709) has the molecular formula C14H12FN5S and a molecular weight of 301.35 g/mol. Its IUPAC name is N-(6-fluoro-2-pyridinyl)-5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-amine.

Molecular Properties

Compound NameN-(6-fluoro-2-pyridinyl)-5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-amine
PubChem CID46836709
Molecular FormulaC14H12FN5S
Molecular Weight301.35 g/mol
Exact Mass301.08
IUPAC NameN-(6-fluoro-2-pyridinyl)-5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-amine
SMILESFc1cccc(Nc2nc3c(s2)CCCc2[nH]ncc2-3)n1
InChIInChI=1S/C14H12FN5S/c15-11-5-2-6-12(17-11)18-14-19-13-8-7-16-20-9(8)3-1-4-10(13)21-14/h2,5-7H,1,3-4H2,(H,16,20)(H,17,18,19)
InChIKeyAJOCWRNYTHRILU-UHFFFAOYSA-N
XLogP3.30
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(6-fluoro-2-pyridinyl)-5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-amine?
The IUPAC name of N-(6-fluoro-2-pyridinyl)-5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-amine (CID 46836709) is N-(6-fluoro-2-pyridinyl)-5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-amine.
What is the SMILES notation for N-(6-fluoro-2-pyridinyl)-5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-amine?
The canonical SMILES for N-(6-fluoro-2-pyridinyl)-5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-amine is Fc1cccc(Nc2nc3c(s2)CCCc2[nH]ncc2-3)n1.
What is the InChIKey of N-(6-fluoro-2-pyridinyl)-5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-amine?
The InChIKey is AJOCWRNYTHRILU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FN5S/c15-11-5-2-6-12(17-11)18-14-19-13-8-7-16-20-9(8)3-1-4-10(13)21-14/h2,5-7H,1,3-4H2,(H,16,20)(H,17,18,19).
What are the key properties of N-(6-fluoro-2-pyridinyl)-5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-amine?
N-(6-fluoro-2-pyridinyl)-5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-amine has a molecular weight of 301.35 g/mol, XLogP of 3.30, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-fluoro-2-pyridinyl)-5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-amine is sourced from PubChem (CID 46836709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).