2,4,5-trichloro-6-[(1,1-dioxothiolan-3-yl)-ethylamino]pyridine-3-carbonitrile

C12H12Cl3N3O2S — CID 4204970

IUPAC2,4,5-trichloro-6-[(1,1-dioxothiolan-3-yl)-ethylamino]pyridine-3-carbonitrile
SMILESCCN(c1nc(Cl)c(C#N)c(Cl)c1Cl)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H12Cl3N3O2S/c1-2-18(7-3-4-21(19,20)6-7)12-10(14)9(13)8(5-16)11(15)17-12/h7H,2-4,6H2,1H3
InChIKeyBMTWEJWZTBDTLU-UHFFFAOYSA-N
MW368.67 g/mol
LogP2.93
Rot. Bonds3

About 2,4,5-trichloro-6-[(1,1-dioxothiolan-3-yl)-ethylamino]pyridine-3-carbonitrile

2,4,5-trichloro-6-[(1,1-dioxothiolan-3-yl)-ethylamino]pyridine-3-carbonitrile (PubChem CID 4204970) has the molecular formula C12H12Cl3N3O2S and a molecular weight of 368.67 g/mol. Its IUPAC name is 2,4,5-trichloro-6-[(1,1-dioxothiolan-3-yl)-ethylamino]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2,4,5-trichloro-6-[(1,1-dioxothiolan-3-yl)-ethylamino]pyridine-3-carbonitrile
PubChem CID4204970
Molecular FormulaC12H12Cl3N3O2S
Molecular Weight368.67 g/mol
Exact Mass366.97
IUPAC Name2,4,5-trichloro-6-[(1,1-dioxothiolan-3-yl)-ethylamino]pyridine-3-carbonitrile
SMILESCCN(c1nc(Cl)c(C#N)c(Cl)c1Cl)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H12Cl3N3O2S/c1-2-18(7-3-4-21(19,20)6-7)12-10(14)9(13)8(5-16)11(15)17-12/h7H,2-4,6H2,1H3
InChIKeyBMTWEJWZTBDTLU-UHFFFAOYSA-N
XLogP2.93
TPSA74.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.67
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,4,5-trichloro-6-[(1,1-dioxothiolan-3-yl)-ethylamino]pyridine-3-carbonitrile?
The IUPAC name of 2,4,5-trichloro-6-[(1,1-dioxothiolan-3-yl)-ethylamino]pyridine-3-carbonitrile (CID 4204970) is 2,4,5-trichloro-6-[(1,1-dioxothiolan-3-yl)-ethylamino]pyridine-3-carbonitrile.
What is the SMILES notation for 2,4,5-trichloro-6-[(1,1-dioxothiolan-3-yl)-ethylamino]pyridine-3-carbonitrile?
The canonical SMILES for 2,4,5-trichloro-6-[(1,1-dioxothiolan-3-yl)-ethylamino]pyridine-3-carbonitrile is CCN(c1nc(Cl)c(C#N)c(Cl)c1Cl)C1CCS(=O)(=O)C1.
What is the InChIKey of 2,4,5-trichloro-6-[(1,1-dioxothiolan-3-yl)-ethylamino]pyridine-3-carbonitrile?
The InChIKey is BMTWEJWZTBDTLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Cl3N3O2S/c1-2-18(7-3-4-21(19,20)6-7)12-10(14)9(13)8(5-16)11(15)17-12/h7H,2-4,6H2,1H3.
What are the key properties of 2,4,5-trichloro-6-[(1,1-dioxothiolan-3-yl)-ethylamino]pyridine-3-carbonitrile?
2,4,5-trichloro-6-[(1,1-dioxothiolan-3-yl)-ethylamino]pyridine-3-carbonitrile has a molecular weight of 368.67 g/mol, XLogP of 2.93, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,5-trichloro-6-[(1,1-dioxothiolan-3-yl)-ethylamino]pyridine-3-carbonitrile is sourced from PubChem (CID 4204970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).