N-(1-cyanocyclohexyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]propanamide

C17H22N6OS — CID 4884871

About N-(1-cyanocyclohexyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]propanamide

N-(1-cyanocyclohexyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]propanamide (PubChem CID 4884871) has the molecular formula C17H22N6OS and a molecular weight of 358.47 g/mol. Its IUPAC name is N-(1-cyanocyclohexyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]propanamide.

Molecular Properties

• Compound Name: N-(1-cyanocyclohexyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]propanamide
• PubChem CID: 4884871
• Molecular Formula: C17H22N6OS
• Molecular Weight: 358.47 g/mol
• Exact Mass: 358.16
• IUPAC Name: N-(1-cyanocyclohexyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]propanamide
• SMILES: Cc1cc(C)n2c(SC(C)C(=O)NC3(C#N)CCCCC3)nnc2n1
• InChI: InChI=1S/C17H22N6OS/c1-11-9-12(2)23-15(19-11)21-22-16(23)25-13(3)14(24)20-17(10-18)7-5-4-6-8-17/h9,13H,4-8H2,1-3H3,(H,20,24)
• InChIKey: OKUWEXAWYKAYPB-UHFFFAOYSA-N
• XLogP: 2.56
• TPSA: 95.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	358.47
LogP ≤ 5	2.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(1-cyanocyclohexyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]propanamide?

The IUPAC name of N-(1-cyanocyclohexyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]propanamide (CID 4884871) is N-(1-cyanocyclohexyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]propanamide.

What is the SMILES notation for N-(1-cyanocyclohexyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]propanamide?

The canonical SMILES for N-(1-cyanocyclohexyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]propanamide is Cc1cc(C)n2c(SC(C)C(=O)NC3(C#N)CCCCC3)nnc2n1.

What is the InChIKey of N-(1-cyanocyclohexyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]propanamide?

The InChIKey is OKUWEXAWYKAYPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N6OS/c1-11-9-12(2)23-15(19-11)21-22-16(23)25-13(3)14(24)20-17(10-18)7-5-4-6-8-17/h9,13H,4-8H2,1-3H3,(H,20,24).

What are the key properties of N-(1-cyanocyclohexyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]propanamide?

N-(1-cyanocyclohexyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]propanamide has a molecular weight of 358.47 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-cyanocyclohexyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]propanamide is sourced from PubChem (CID 4884871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).