2-[3-(1,3-benzothiazol-2-yl)-2-[2-(1,2,4-triazol-1-yl)ethylimino]-1,4-dihydropyrimidin-4-yl]acetonitrile

C17H16N8S — CID 136657788

About 2-[3-(1,3-benzothiazol-2-yl)-2-[2-(1,2,4-triazol-1-yl)ethylimino]-1,4-dihydropyrimidin-4-yl]acetonitrile

2-[3-(1,3-benzothiazol-2-yl)-2-[2-(1,2,4-triazol-1-yl)ethylimino]-1,4-dihydropyrimidin-4-yl]acetonitrile (PubChem CID 136657788) has the molecular formula C17H16N8S and a molecular weight of 364.44 g/mol. Its IUPAC name is 2-[3-(1,3-benzothiazol-2-yl)-2-[2-(1,2,4-triazol-1-yl)ethylimino]-1,4-dihydropyrimidin-4-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[3-(1,3-benzothiazol-2-yl)-2-[2-(1,2,4-triazol-1-yl)ethylimino]-1,4-dihydropyrimidin-4-yl]acetonitrile
• PubChem CID: 136657788
• Molecular Formula: C17H16N8S
• Molecular Weight: 364.44 g/mol
• Exact Mass: 364.12
• IUPAC Name: 2-[3-(1,3-benzothiazol-2-yl)-2-[2-(1,2,4-triazol-1-yl)ethylimino]-1,4-dihydropyrimidin-4-yl]acetonitrile
• SMILES: N#CCC1C=CN/C(=N\CCn2cncn2)N1c1nc2ccccc2s1
• InChI: InChI=1S/C17H16N8S/c18-7-5-13-6-8-20-16(21-9-10-24-12-19-11-22-24)25(13)17-23-14-3-1-2-4-15(14)26-17/h1-4,6,8,11-13H,5,9-10H2,(H,20,21)
• InChIKey: NRNOLVFJHHMQOW-UHFFFAOYSA-N
• XLogP: 2.15
• TPSA: 95.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	364.44
LogP ≤ 5	2.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,3-benzothiazol-2-yl)-2-[2-(1,2,4-triazol-1-yl)ethylimino]-1,4-dihydropyrimidin-4-yl]acetonitrile?

The IUPAC name of 2-[3-(1,3-benzothiazol-2-yl)-2-[2-(1,2,4-triazol-1-yl)ethylimino]-1,4-dihydropyrimidin-4-yl]acetonitrile (CID 136657788) is 2-[3-(1,3-benzothiazol-2-yl)-2-[2-(1,2,4-triazol-1-yl)ethylimino]-1,4-dihydropyrimidin-4-yl]acetonitrile.

What is the SMILES notation for 2-[3-(1,3-benzothiazol-2-yl)-2-[2-(1,2,4-triazol-1-yl)ethylimino]-1,4-dihydropyrimidin-4-yl]acetonitrile?

The canonical SMILES for 2-[3-(1,3-benzothiazol-2-yl)-2-[2-(1,2,4-triazol-1-yl)ethylimino]-1,4-dihydropyrimidin-4-yl]acetonitrile is N#CCC1C=CN/C(=N\CCn2cncn2)N1c1nc2ccccc2s1.

What is the InChIKey of 2-[3-(1,3-benzothiazol-2-yl)-2-[2-(1,2,4-triazol-1-yl)ethylimino]-1,4-dihydropyrimidin-4-yl]acetonitrile?

The InChIKey is NRNOLVFJHHMQOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N8S/c18-7-5-13-6-8-20-16(21-9-10-24-12-19-11-22-24)25(13)17-23-14-3-1-2-4-15(14)26-17/h1-4,6,8,11-13H,5,9-10H2,(H,20,21).

What are the key properties of 2-[3-(1,3-benzothiazol-2-yl)-2-[2-(1,2,4-triazol-1-yl)ethylimino]-1,4-dihydropyrimidin-4-yl]acetonitrile?

2-[3-(1,3-benzothiazol-2-yl)-2-[2-(1,2,4-triazol-1-yl)ethylimino]-1,4-dihydropyrimidin-4-yl]acetonitrile has a molecular weight of 364.44 g/mol, XLogP of 2.15, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(1,3-benzothiazol-2-yl)-2-[2-(1,2,4-triazol-1-yl)ethylimino]-1,4-dihydropyrimidin-4-yl]acetonitrile is sourced from PubChem (CID 136657788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).