N-[(1R)-1-[4-methyl-5-[2-oxo-2-(pyrimidin-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide

C18H19N7O2S — CID 126147339

About N-[(1R)-1-[4-methyl-5-[2-oxo-2-(pyrimidin-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide

N-[(1R)-1-[4-methyl-5-[2-oxo-2-(pyrimidin-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide (PubChem CID 126147339) has the molecular formula C18H19N7O2S and a molecular weight of 397.46 g/mol. Its IUPAC name is N-[(1R)-1-[4-methyl-5-[2-oxo-2-(pyrimidin-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide.

Molecular Properties

• Compound Name: N-[(1R)-1-[4-methyl-5-[2-oxo-2-(pyrimidin-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
• PubChem CID: 126147339
• Molecular Formula: C18H19N7O2S
• Molecular Weight: 397.46 g/mol
• Exact Mass: 397.13
• IUPAC Name: N-[(1R)-1-[4-methyl-5-[2-oxo-2-(pyrimidin-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
• SMILES: C[C@@H](NC(=O)c1ccccc1)c1nnc(SCC(=O)Nc2ncccn2)n1C
• InChI: InChI=1S/C18H19N7O2S/c1-12(21-16(27)13-7-4-3-5-8-13)15-23-24-18(25(15)2)28-11-14(26)22-17-19-9-6-10-20-17/h3-10,12H,11H2,1-2H3,(H,21,27)(H,19,20,22,26)/t12-/m1/s1
• InChIKey: TXRPGUBJSYYIJY-GFCCVEGCSA-N
• XLogP: 1.83
• TPSA: 114.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	397.46
LogP ≤ 5	1.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[4-methyl-5-[2-oxo-2-(pyrimidin-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide?

The IUPAC name of N-[(1R)-1-[4-methyl-5-[2-oxo-2-(pyrimidin-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide (CID 126147339) is N-[(1R)-1-[4-methyl-5-[2-oxo-2-(pyrimidin-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide.

What is the SMILES notation for N-[(1R)-1-[4-methyl-5-[2-oxo-2-(pyrimidin-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide?

The canonical SMILES for N-[(1R)-1-[4-methyl-5-[2-oxo-2-(pyrimidin-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide is C[C@@H](NC(=O)c1ccccc1)c1nnc(SCC(=O)Nc2ncccn2)n1C.

What is the InChIKey of N-[(1R)-1-[4-methyl-5-[2-oxo-2-(pyrimidin-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide?

The InChIKey is TXRPGUBJSYYIJY-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H19N7O2S/c1-12(21-16(27)13-7-4-3-5-8-13)15-23-24-18(25(15)2)28-11-14(26)22-17-19-9-6-10-20-17/h3-10,12H,11H2,1-2H3,(H,21,27)(H,19,20,22,26)/t12-/m1/s1.

What are the key properties of N-[(1R)-1-[4-methyl-5-[2-oxo-2-(pyrimidin-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide?

N-[(1R)-1-[4-methyl-5-[2-oxo-2-(pyrimidin-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide has a molecular weight of 397.46 g/mol, XLogP of 1.83, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-1-[4-methyl-5-[2-oxo-2-(pyrimidin-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide is sourced from PubChem (CID 126147339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).