(9S)-5-chloro-8-(2-methylpyrazol-3-yl)sulfonyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene

C13H14ClN5O2S — CID 154765930

IUPAC(9S)-5-chloro-8-(2-methylpyrazol-3-yl)sulfonyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene
SMILESCn1nccc1S(=O)(=O)N1c2nc(Cl)ccc2N2CC[C@H]1C2
InChIInChI=1S/C13H14ClN5O2S/c1-17-12(4-6-15-17)22(20,21)19-9-5-7-18(8-9)10-2-3-11(14)16-13(10)19/h2-4,6,9H,5,7-8H2,1H3/t9-/m0/s1
InChIKeyFIWGQYGLPXLXDZ-VIFPVBQESA-N
MW339.81 g/mol
LogP1.26
Rot. Bonds2

About (9S)-5-chloro-8-(2-methylpyrazol-3-yl)sulfonyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene

(9S)-5-chloro-8-(2-methylpyrazol-3-yl)sulfonyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene (PubChem CID 154765930) has the molecular formula C13H14ClN5O2S and a molecular weight of 339.81 g/mol. Its IUPAC name is (9S)-5-chloro-8-(2-methylpyrazol-3-yl)sulfonyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene.

Molecular Properties

Compound Name(9S)-5-chloro-8-(2-methylpyrazol-3-yl)sulfonyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene
PubChem CID154765930
Molecular FormulaC13H14ClN5O2S
Molecular Weight339.81 g/mol
Exact Mass339.06
IUPAC Name(9S)-5-chloro-8-(2-methylpyrazol-3-yl)sulfonyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene
SMILESCn1nccc1S(=O)(=O)N1c2nc(Cl)ccc2N2CC[C@H]1C2
InChIInChI=1S/C13H14ClN5O2S/c1-17-12(4-6-15-17)22(20,21)19-9-5-7-18(8-9)10-2-3-11(14)16-13(10)19/h2-4,6,9H,5,7-8H2,1H3/t9-/m0/s1
InChIKeyFIWGQYGLPXLXDZ-VIFPVBQESA-N
XLogP1.26
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.81
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 (9S)-5-chloro-8-(2-methylpyrazol-3-yl)sulfonyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene?
The IUPAC name of (9S)-5-chloro-8-(2-methylpyrazol-3-yl)sulfonyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene (CID 154765930) is (9S)-5-chloro-8-(2-methylpyrazol-3-yl)sulfonyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene.
What is the SMILES notation for (9S)-5-chloro-8-(2-methylpyrazol-3-yl)sulfonyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene?
The canonical SMILES for (9S)-5-chloro-8-(2-methylpyrazol-3-yl)sulfonyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene is Cn1nccc1S(=O)(=O)N1c2nc(Cl)ccc2N2CC[C@H]1C2.
What is the InChIKey of (9S)-5-chloro-8-(2-methylpyrazol-3-yl)sulfonyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene?
The InChIKey is FIWGQYGLPXLXDZ-VIFPVBQESA-N. The full InChI is InChI=1S/C13H14ClN5O2S/c1-17-12(4-6-15-17)22(20,21)19-9-5-7-18(8-9)10-2-3-11(14)16-13(10)19/h2-4,6,9H,5,7-8H2,1H3/t9-/m0/s1.
What are the key properties of (9S)-5-chloro-8-(2-methylpyrazol-3-yl)sulfonyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene?
(9S)-5-chloro-8-(2-methylpyrazol-3-yl)sulfonyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene has a molecular weight of 339.81 g/mol, XLogP of 1.26, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-5-chloro-8-(2-methylpyrazol-3-yl)sulfonyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene is sourced from PubChem (CID 154765930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).