N-(1-cyano-1-cyclopropylethyl)-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide

C18H20N6OS — CID 4817319

About N-(1-cyano-1-cyclopropylethyl)-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide

N-(1-cyano-1-cyclopropylethyl)-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 4817319) has the molecular formula C18H20N6OS and a molecular weight of 368.47 g/mol. Its IUPAC name is N-(1-cyano-1-cyclopropylethyl)-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(1-cyano-1-cyclopropylethyl)-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
• PubChem CID: 4817319
• Molecular Formula: C18H20N6OS
• Molecular Weight: 368.47 g/mol
• Exact Mass: 368.14
• IUPAC Name: N-(1-cyano-1-cyclopropylethyl)-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
• SMILES: C=CCn1c(SCC(=O)NC(C)(C#N)C2CC2)nnc1-c1ccncc1
• InChI: InChI=1S/C18H20N6OS/c1-3-10-24-16(13-6-8-20-9-7-13)22-23-17(24)26-11-15(25)21-18(2,12-19)14-4-5-14/h3,6-9,14H,1,4-5,10-11H2,2H3,(H,21,25)
• InChIKey: NTSDUGFGIZKHHS-UHFFFAOYSA-N
• XLogP: 2.43
• TPSA: 96.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	368.47
LogP ≤ 5	2.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(1-cyano-1-cyclopropylethyl)-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?

The IUPAC name of N-(1-cyano-1-cyclopropylethyl)-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 4817319) is N-(1-cyano-1-cyclopropylethyl)-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

What is the SMILES notation for N-(1-cyano-1-cyclopropylethyl)-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?

The canonical SMILES for N-(1-cyano-1-cyclopropylethyl)-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is C=CCn1c(SCC(=O)NC(C)(C#N)C2CC2)nnc1-c1ccncc1.

What is the InChIKey of N-(1-cyano-1-cyclopropylethyl)-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?

The InChIKey is NTSDUGFGIZKHHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6OS/c1-3-10-24-16(13-6-8-20-9-7-13)22-23-17(24)26-11-15(25)21-18(2,12-19)14-4-5-14/h3,6-9,14H,1,4-5,10-11H2,2H3,(H,21,25).

What are the key properties of N-(1-cyano-1-cyclopropylethyl)-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?

N-(1-cyano-1-cyclopropylethyl)-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 368.47 g/mol, XLogP of 2.43, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-cyano-1-cyclopropylethyl)-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 4817319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).