4-(2-fluoro-4-pyridinyl)-3-thia-5,7,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene

C13H7FN4S — CID 139365305

IUPAC4-(2-fluoro-4-pyridinyl)-3-thia-5,7,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene
SMILESFc1cc(-c2nc3[nH]c4ccncc4c3s2)ccn1
InChIInChI=1S/C13H7FN4S/c14-10-5-7(1-4-16-10)13-18-12-11(19-13)8-6-15-3-2-9(8)17-12/h1-6,17H
InChIKeyFZEZSALLNCVUHE-UHFFFAOYSA-N
MW270.29 g/mol
LogP3.37
Rot. Bonds1

About 4-(2-fluoro-4-pyridinyl)-3-thia-5,7,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene

4-(2-fluoro-4-pyridinyl)-3-thia-5,7,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene (PubChem CID 139365305) has the molecular formula C13H7FN4S and a molecular weight of 270.29 g/mol. Its IUPAC name is 4-(2-fluoro-4-pyridinyl)-3-thia-5,7,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene.

Molecular Properties

Compound Name4-(2-fluoro-4-pyridinyl)-3-thia-5,7,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene
PubChem CID139365305
Molecular FormulaC13H7FN4S
Molecular Weight270.29 g/mol
Exact Mass270.04
IUPAC Name4-(2-fluoro-4-pyridinyl)-3-thia-5,7,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene
SMILESFc1cc(-c2nc3[nH]c4ccncc4c3s2)ccn1
InChIInChI=1S/C13H7FN4S/c14-10-5-7(1-4-16-10)13-18-12-11(19-13)8-6-15-3-2-9(8)17-12/h1-6,17H
InChIKeyFZEZSALLNCVUHE-UHFFFAOYSA-N
XLogP3.37
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.29
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-(2-fluoro-4-pyridinyl)-3-thia-5,7,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene with MolForge

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Related Compounds

6-(thiophen-3-yl)-5H-pyrrolo[2,3-b]pyrazine
CID 6538803
12-Phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.0^{2,7}]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine
CID 25190906
8-Thia-3,5,10-triazatricyclo[7.4.0.0^{2,7}]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine
CID 25190908
N-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine
CID 2823823
4-(5-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine
CID 137661231
7-Methylpyrido[2,3]thieno[2,4-d]pyrimidin-4-amine
CID 657967
7H-Purine, 6-[(4-pyridinylmethyl)thio]-
CID 3246461
3-[2-(5-fluoro-1-methyl-1H-indol-3-yl)-1,3-thiazol-4-yl]-1H-pyrrolo[2,3-b]pyridine
CID 60147995
N-(4-bromo-2-fluorophenyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine
CID 71454861
12-(2,4-Difluorophenyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine
CID 118731163
12-Thiophen-2-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine
CID 118731170
3-[2-(5-fluoro-1H-indol-3-yl)-1,3-thiazol-4-yl]-1-methyl-1H-pyrrolo[2,3-b]pyridine
CID 136040150

Frequently Asked Questions

What is the IUPAC name of 4-(2-fluoro-4-pyridinyl)-3-thia-5,7,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene?
The IUPAC name of 4-(2-fluoro-4-pyridinyl)-3-thia-5,7,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene (CID 139365305) is 4-(2-fluoro-4-pyridinyl)-3-thia-5,7,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene.
What is the SMILES notation for 4-(2-fluoro-4-pyridinyl)-3-thia-5,7,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene?
The canonical SMILES for 4-(2-fluoro-4-pyridinyl)-3-thia-5,7,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene is Fc1cc(-c2nc3[nH]c4ccncc4c3s2)ccn1.
What is the InChIKey of 4-(2-fluoro-4-pyridinyl)-3-thia-5,7,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene?
The InChIKey is FZEZSALLNCVUHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7FN4S/c14-10-5-7(1-4-16-10)13-18-12-11(19-13)8-6-15-3-2-9(8)17-12/h1-6,17H.
What are the key properties of 4-(2-fluoro-4-pyridinyl)-3-thia-5,7,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene?
4-(2-fluoro-4-pyridinyl)-3-thia-5,7,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene has a molecular weight of 270.29 g/mol, XLogP of 3.37, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluoro-4-pyridinyl)-3-thia-5,7,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene is sourced from PubChem (CID 139365305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).