N-(5-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 46836566

IUPACN-(5-fluoro-2-pyridinyl)-5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-amine
SMILESFc1ccc(Nc2nc3c(s2)CCCc2[nH]ncc2-3)nc1
InChIInChI=1S/C14H12FN5S/c15-8-4-5-12(16-6-8)18-14-19-13-9-7-17-20-10(9)2-1-3-11(13)21-14/h4-7H,1-3H2,(H,17,20)(H,16,18,19)
InChIKeyINZDUTDKKFTEFM-UHFFFAOYSA-N
MW301.35 g/mol
LogP3.30
Rot. Bonds2

About N-(5-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-(5-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 46836566) has the molecular formula C14H12FN5S and a molecular weight of 301.35 g/mol. Its IUPAC name is N-(5-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-(5-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 CID46836566
Molecular FormulaC14H12FN5S
Molecular Weight301.35 g/mol
Exact Mass301.08
IUPAC NameN-(5-fluoro-2-pyridinyl)-5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-amine
SMILESFc1ccc(Nc2nc3c(s2)CCCc2[nH]ncc2-3)nc1
InChIInChI=1S/C14H12FN5S/c15-8-4-5-12(16-6-8)18-14-19-13-9-7-17-20-10(9)2-1-3-11(13)21-14/h4-7H,1-3H2,(H,17,20)(H,16,18,19)
InChIKeyINZDUTDKKFTEFM-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

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Frequently Asked Questions

What is the IUPAC name of N-(5-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-(5-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 46836566) is N-(5-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-(5-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-(5-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 Fc1ccc(Nc2nc3c(s2)CCCc2[nH]ncc2-3)nc1.
What is the InChIKey of N-(5-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 INZDUTDKKFTEFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FN5S/c15-8-4-5-12(16-6-8)18-14-19-13-9-7-17-20-10(9)2-1-3-11(13)21-14/h4-7H,1-3H2,(H,17,20)(H,16,18,19).
What are the key properties of N-(5-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-(5-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-(5-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 46836566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).