2-chloroacetyl chloride;2-chloro-1-[4-[5-(1-methyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone;5-(1-methyl-1,2,4-triazol-3-yl)-2-(1,2,3,6-tetrahydropyridin-4-yl)pyridine

C30H33Cl3N10O2 — CID 162088381

About 2-chloroacetyl chloride;2-chloro-1-[4-[5-(1-methyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone;5-(1-methyl-1,2,4-triazol-3-yl)-2-(1,2,3,6-tetrahydropyridin-4-yl)pyridine

2-chloroacetyl chloride;2-chloro-1-[4-[5-(1-methyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone;5-(1-methyl-1,2,4-triazol-3-yl)-2-(1,2,3,6-tetrahydropyridin-4-yl)pyridine (PubChem CID 162088381) has the molecular formula C30H33Cl3N10O2 and a molecular weight of 672.02 g/mol. Its IUPAC name is 2-chloroacetyl chloride;2-chloro-1-[4-[5-(1-methyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone;5-(1-methyl-1,2,4-triazol-3-yl)-2-(1,2,3,6-tetrahydropyridin-4-yl)pyridine.

Molecular Properties

• Compound Name: 2-chloroacetyl chloride;2-chloro-1-[4-[5-(1-methyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone;5-(1-methyl-1,2,4-triazol-3-yl)-2-(1,2,3,6-tetrahydropyridin-4-yl)pyridine
• PubChem CID: 162088381
• Molecular Formula: C30H33Cl3N10O2
• Molecular Weight: 672.02 g/mol
• Exact Mass: 670.19
• IUPAC Name: 2-chloroacetyl chloride;2-chloro-1-[4-[5-(1-methyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone;5-(1-methyl-1,2,4-triazol-3-yl)-2-(1,2,3,6-tetrahydropyridin-4-yl)pyridine
• SMILES: Cn1cnc(-c2ccc(C3=CCN(C(=O)CCl)CC3)nc2)n1.Cn1cnc(-c2ccc(C3=CCNCC3)nc2)n1.O=C(Cl)CCl
• InChI: InChI=1S/C15H16ClN5O.C13H15N5.C2H2Cl2O/c1-20-10-18-15(19-20)12-2-3-13(17-9-12)11-4-6-21(7-5-11)14(22)8-16;1-18-9-16-13(17-18)11-2-3-12(15-8-11)10-4-6-14-7-5-10;3-1-2(4)5/h2-4,9-10H,5-8H2,1H3;2-4,8-9,14H,5-7H2,1H3;1H2
• InChIKey: ZDGSPWZTZCHBDM-UHFFFAOYSA-N
• XLogP: 3.98
• TPSA: 136.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.02
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-chloroacetyl chloride;2-chloro-1-[4-[5-(1-methyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone;5-(1-methyl-1,2,4-triazol-3-yl)-2-(1,2,3,6-tetrahydropyridin-4-yl)pyridine?

The IUPAC name of 2-chloroacetyl chloride;2-chloro-1-[4-[5-(1-methyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone;5-(1-methyl-1,2,4-triazol-3-yl)-2-(1,2,3,6-tetrahydropyridin-4-yl)pyridine (CID 162088381) is 2-chloroacetyl chloride;2-chloro-1-[4-[5-(1-methyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone;5-(1-methyl-1,2,4-triazol-3-yl)-2-(1,2,3,6-tetrahydropyridin-4-yl)pyridine.

What is the SMILES notation for 2-chloroacetyl chloride;2-chloro-1-[4-[5-(1-methyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone;5-(1-methyl-1,2,4-triazol-3-yl)-2-(1,2,3,6-tetrahydropyridin-4-yl)pyridine?

The canonical SMILES for 2-chloroacetyl chloride;2-chloro-1-[4-[5-(1-methyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone;5-(1-methyl-1,2,4-triazol-3-yl)-2-(1,2,3,6-tetrahydropyridin-4-yl)pyridine is Cn1cnc(-c2ccc(C3=CCN(C(=O)CCl)CC3)nc2)n1.Cn1cnc(-c2ccc(C3=CCNCC3)nc2)n1.O=C(Cl)CCl.

What is the InChIKey of 2-chloroacetyl chloride;2-chloro-1-[4-[5-(1-methyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone;5-(1-methyl-1,2,4-triazol-3-yl)-2-(1,2,3,6-tetrahydropyridin-4-yl)pyridine?

The InChIKey is ZDGSPWZTZCHBDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN5O.C13H15N5.C2H2Cl2O/c1-20-10-18-15(19-20)12-2-3-13(17-9-12)11-4-6-21(7-5-11)14(22)8-16;1-18-9-16-13(17-18)11-2-3-12(15-8-11)10-4-6-14-7-5-10;3-1-2(4)5/h2-4,9-10H,5-8H2,1H3;2-4,8-9,14H,5-7H2,1H3;1H2.

What are the key properties of 2-chloroacetyl chloride;2-chloro-1-[4-[5-(1-methyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone;5-(1-methyl-1,2,4-triazol-3-yl)-2-(1,2,3,6-tetrahydropyridin-4-yl)pyridine?

2-chloroacetyl chloride;2-chloro-1-[4-[5-(1-methyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone;5-(1-methyl-1,2,4-triazol-3-yl)-2-(1,2,3,6-tetrahydropyridin-4-yl)pyridine has a molecular weight of 672.02 g/mol, XLogP of 3.98, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloroacetyl chloride;2-chloro-1-[4-[5-(1-methyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone;5-(1-methyl-1,2,4-triazol-3-yl)-2-(1,2,3,6-tetrahydropyridin-4-yl)pyridine is sourced from PubChem (CID 162088381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).