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

C20H23N7O2S — CID 126130801

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

N-[(1R)-1-[4-ethyl-5-[2-oxo-2-(pyrimidin-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-4-methylbenzamide (PubChem CID 126130801) has the molecular formula C20H23N7O2S and a molecular weight of 425.52 g/mol. Its IUPAC name is N-[(1R)-1-[4-ethyl-5-[2-oxo-2-(pyrimidin-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-4-methylbenzamide.

Molecular Properties

• Compound Name: N-[(1R)-1-[4-ethyl-5-[2-oxo-2-(pyrimidin-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-4-methylbenzamide
• PubChem CID: 126130801
• Molecular Formula: C20H23N7O2S
• Molecular Weight: 425.52 g/mol
• Exact Mass: 425.16
• IUPAC Name: N-[(1R)-1-[4-ethyl-5-[2-oxo-2-(pyrimidin-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-4-methylbenzamide
• SMILES: CCn1c(SCC(=O)Nc2ncccn2)nnc1[C@@H](C)NC(=O)c1ccc(C)cc1
• InChI: InChI=1S/C20H23N7O2S/c1-4-27-17(14(3)23-18(29)15-8-6-13(2)7-9-15)25-26-20(27)30-12-16(28)24-19-21-10-5-11-22-19/h5-11,14H,4,12H2,1-3H3,(H,23,29)(H,21,22,24,28)/t14-/m1/s1
• InChIKey: HYNLQGRJWAVNHW-CQSZACIVSA-N
• XLogP: 2.62
• TPSA: 114.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	425.52
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[(1R)-1-[4-ethyl-5-[2-oxo-2-(pyrimidin-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-4-methylbenzamide (CID 126130801) is N-[(1R)-1-[4-ethyl-5-[2-oxo-2-(pyrimidin-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-4-methylbenzamide.

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

The canonical SMILES for N-[(1R)-1-[4-ethyl-5-[2-oxo-2-(pyrimidin-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-4-methylbenzamide is CCn1c(SCC(=O)Nc2ncccn2)nnc1[C@@H](C)NC(=O)c1ccc(C)cc1.

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

The InChIKey is HYNLQGRJWAVNHW-CQSZACIVSA-N. The full InChI is InChI=1S/C20H23N7O2S/c1-4-27-17(14(3)23-18(29)15-8-6-13(2)7-9-15)25-26-20(27)30-12-16(28)24-19-21-10-5-11-22-19/h5-11,14H,4,12H2,1-3H3,(H,23,29)(H,21,22,24,28)/t14-/m1/s1.

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

N-[(1R)-1-[4-ethyl-5-[2-oxo-2-(pyrimidin-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-4-methylbenzamide has a molecular weight of 425.52 g/mol, XLogP of 2.62, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-1-[4-ethyl-5-[2-oxo-2-(pyrimidin-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-4-methylbenzamide is sourced from PubChem (CID 126130801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).