3-cyclopropyl-5-fluoro-N-[(1R)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]benzamide;sulfane

C18H19FN6OS — CID 162169965

About 3-cyclopropyl-5-fluoro-N-[(1R)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]benzamide;sulfane

3-cyclopropyl-5-fluoro-N-[(1R)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]benzamide;sulfane (PubChem CID 162169965) has the molecular formula C18H19FN6OS and a molecular weight of 386.46 g/mol. Its IUPAC name is 3-cyclopropyl-5-fluoro-N-[(1R)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]benzamide;sulfane.

Molecular Properties

• Compound Name: 3-cyclopropyl-5-fluoro-N-[(1R)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]benzamide;sulfane
• PubChem CID: 162169965
• Molecular Formula: C18H19FN6OS
• Molecular Weight: 386.46 g/mol
• Exact Mass: 386.13
• IUPAC Name: 3-cyclopropyl-5-fluoro-N-[(1R)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]benzamide;sulfane
• SMILES: C[C@@H](NC(=O)c1cc(F)cc(C2CC2)c1)c1ncnn1-c1ncccn1.S
• InChI: InChI=1S/C18H17FN6O.H2S/c1-11(16-22-10-23-25(16)18-20-5-2-6-21-18)24-17(26)14-7-13(12-3-4-12)8-15(19)9-14;/h2,5-12H,3-4H2,1H3,(H,24,26);1H2/t11-;/m1./s1
• InChIKey: ZNQSEAGBTXRCDF-RFVHGSKJSA-N
• XLogP: 2.68
• TPSA: 85.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	386.46
LogP ≤ 5	2.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-5-fluoro-N-[(1R)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]benzamide;sulfane?

The IUPAC name of 3-cyclopropyl-5-fluoro-N-[(1R)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]benzamide;sulfane (CID 162169965) is 3-cyclopropyl-5-fluoro-N-[(1R)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]benzamide;sulfane.

What is the SMILES notation for 3-cyclopropyl-5-fluoro-N-[(1R)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]benzamide;sulfane?

The canonical SMILES for 3-cyclopropyl-5-fluoro-N-[(1R)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]benzamide;sulfane is C[C@@H](NC(=O)c1cc(F)cc(C2CC2)c1)c1ncnn1-c1ncccn1.S.

What is the InChIKey of 3-cyclopropyl-5-fluoro-N-[(1R)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]benzamide;sulfane?

The InChIKey is ZNQSEAGBTXRCDF-RFVHGSKJSA-N. The full InChI is InChI=1S/C18H17FN6O.H2S/c1-11(16-22-10-23-25(16)18-20-5-2-6-21-18)24-17(26)14-7-13(12-3-4-12)8-15(19)9-14;/h2,5-12H,3-4H2,1H3,(H,24,26);1H2/t11-;/m1./s1.

What are the key properties of 3-cyclopropyl-5-fluoro-N-[(1R)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]benzamide;sulfane?

3-cyclopropyl-5-fluoro-N-[(1R)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]benzamide;sulfane has a molecular weight of 386.46 g/mol, XLogP of 2.68, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyclopropyl-5-fluoro-N-[(1R)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]benzamide;sulfane is sourced from PubChem (CID 162169965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).