5-[4-[6-[cyclopropyl-[(1S,2R,3R)-3-ethyl-2-fluorocyclohexyl]amino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1,3,4-thiadiazole-2-carbonitrile

C23H24FN7OS — CID 174033271

IUPAC5-[4-[6-[cyclopropyl-[(1S,2R,3R)-3-ethyl-2-fluorocyclohexyl]amino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1,3,4-thiadiazole-2-carbonitrile
SMILESCC[C@@H]1CCC[C@H](N(c2cnc(-c3ccc(-c4nnc(C#N)s4)cc3O)nn2)C2CC2)[C@@H]1F
InChIInChI=1S/C23H24FN7OS/c1-2-13-4-3-5-17(21(13)24)31(15-7-8-15)19-12-26-22(29-27-19)16-9-6-14(10-18(16)32)23-30-28-20(11-25)33-23/h6,9-10,12-13,15,17,21,32H,2-5,7-8H2,1H3/t13-,17+,21-/m1/s1
InChIKeyVOTYNBMLCWSHPM-GQNMWPQZSA-N
MW465.56 g/mol
LogP4.52
Rot. Bonds6

About 5-[4-[6-[cyclopropyl-[(1S,2R,3R)-3-ethyl-2-fluorocyclohexyl]amino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1,3,4-thiadiazole-2-carbonitrile

5-[4-[6-[cyclopropyl-[(1S,2R,3R)-3-ethyl-2-fluorocyclohexyl]amino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1,3,4-thiadiazole-2-carbonitrile (PubChem CID 174033271) has the molecular formula C23H24FN7OS and a molecular weight of 465.56 g/mol. Its IUPAC name is 5-[4-[6-[cyclopropyl-[(1S,2R,3R)-3-ethyl-2-fluorocyclohexyl]amino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1,3,4-thiadiazole-2-carbonitrile.

Molecular Properties

Compound Name5-[4-[6-[cyclopropyl-[(1S,2R,3R)-3-ethyl-2-fluorocyclohexyl]amino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1,3,4-thiadiazole-2-carbonitrile
PubChem CID174033271
Molecular FormulaC23H24FN7OS
Molecular Weight465.56 g/mol
Exact Mass465.17
IUPAC Name5-[4-[6-[cyclopropyl-[(1S,2R,3R)-3-ethyl-2-fluorocyclohexyl]amino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1,3,4-thiadiazole-2-carbonitrile
SMILESCC[C@@H]1CCC[C@H](N(c2cnc(-c3ccc(-c4nnc(C#N)s4)cc3O)nn2)C2CC2)[C@@H]1F
InChIInChI=1S/C23H24FN7OS/c1-2-13-4-3-5-17(21(13)24)31(15-7-8-15)19-12-26-22(29-27-19)16-9-6-14(10-18(16)32)23-30-28-20(11-25)33-23/h6,9-10,12-13,15,17,21,32H,2-5,7-8H2,1H3/t13-,17+,21-/m1/s1
InChIKeyVOTYNBMLCWSHPM-GQNMWPQZSA-N
XLogP4.52
TPSA111.71 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.56
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 5-[4-[6-[cyclopropyl-[(1S,2R,3R)-3-ethyl-2-fluorocyclohexyl]amino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1,3,4-thiadiazole-2-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[6-[cyclopropyl-[(1S,2R,3R)-3-ethyl-2-fluorocyclohexyl]amino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1,3,4-thiadiazole-2-carbonitrile?
The IUPAC name of 5-[4-[6-[cyclopropyl-[(1S,2R,3R)-3-ethyl-2-fluorocyclohexyl]amino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1,3,4-thiadiazole-2-carbonitrile (CID 174033271) is 5-[4-[6-[cyclopropyl-[(1S,2R,3R)-3-ethyl-2-fluorocyclohexyl]amino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1,3,4-thiadiazole-2-carbonitrile.
What is the SMILES notation for 5-[4-[6-[cyclopropyl-[(1S,2R,3R)-3-ethyl-2-fluorocyclohexyl]amino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1,3,4-thiadiazole-2-carbonitrile?
The canonical SMILES for 5-[4-[6-[cyclopropyl-[(1S,2R,3R)-3-ethyl-2-fluorocyclohexyl]amino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1,3,4-thiadiazole-2-carbonitrile is CC[C@@H]1CCC[C@H](N(c2cnc(-c3ccc(-c4nnc(C#N)s4)cc3O)nn2)C2CC2)[C@@H]1F.
What is the InChIKey of 5-[4-[6-[cyclopropyl-[(1S,2R,3R)-3-ethyl-2-fluorocyclohexyl]amino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1,3,4-thiadiazole-2-carbonitrile?
The InChIKey is VOTYNBMLCWSHPM-GQNMWPQZSA-N. The full InChI is InChI=1S/C23H24FN7OS/c1-2-13-4-3-5-17(21(13)24)31(15-7-8-15)19-12-26-22(29-27-19)16-9-6-14(10-18(16)32)23-30-28-20(11-25)33-23/h6,9-10,12-13,15,17,21,32H,2-5,7-8H2,1H3/t13-,17+,21-/m1/s1.
What are the key properties of 5-[4-[6-[cyclopropyl-[(1S,2R,3R)-3-ethyl-2-fluorocyclohexyl]amino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1,3,4-thiadiazole-2-carbonitrile?
5-[4-[6-[cyclopropyl-[(1S,2R,3R)-3-ethyl-2-fluorocyclohexyl]amino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1,3,4-thiadiazole-2-carbonitrile has a molecular weight of 465.56 g/mol, XLogP of 4.52, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[6-[cyclopropyl-[(1S,2R,3R)-3-ethyl-2-fluorocyclohexyl]amino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1,3,4-thiadiazole-2-carbonitrile is sourced from PubChem (CID 174033271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).