4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-fluoropyridine

C18H8Cl2FN5S — CID 58095181

IUPAC4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-fluoropyridine
SMILES[C-]#[N+]c1c(-c2ccnc(F)c2)sc(-c2ncn[nH]2)c1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C18H8Cl2FN5S/c1-22-15-14(11-3-2-10(19)7-12(11)20)17(18-24-8-25-26-18)27-16(15)9-4-5-23-13(21)6-9/h2-8H,(H,24,25,26)
InChIKeyNDWSOEXDWJCFOO-UHFFFAOYSA-N
MW416.27 g/mol
LogP6.26
Rot. Bonds3

About 4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-fluoropyridine

4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-fluoropyridine (PubChem CID 58095181) has the molecular formula C18H8Cl2FN5S and a molecular weight of 416.27 g/mol. Its IUPAC name is 4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-fluoropyridine.

Molecular Properties

Compound Name4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-fluoropyridine
PubChem CID58095181
Molecular FormulaC18H8Cl2FN5S
Molecular Weight416.27 g/mol
Exact Mass414.99
IUPAC Name4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-fluoropyridine
SMILES[C-]#[N+]c1c(-c2ccnc(F)c2)sc(-c2ncn[nH]2)c1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C18H8Cl2FN5S/c1-22-15-14(11-3-2-10(19)7-12(11)20)17(18-24-8-25-26-18)27-16(15)9-4-5-23-13(21)6-9/h2-8H,(H,24,25,26)
InChIKeyNDWSOEXDWJCFOO-UHFFFAOYSA-N
XLogP6.26
TPSA58.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.27
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-fluoropyridine?
The IUPAC name of 4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-fluoropyridine (CID 58095181) is 4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-fluoropyridine.
What is the SMILES notation for 4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-fluoropyridine?
The canonical SMILES for 4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-fluoropyridine is [C-]#[N+]c1c(-c2ccnc(F)c2)sc(-c2ncn[nH]2)c1-c1ccc(Cl)cc1Cl.
What is the InChIKey of 4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-fluoropyridine?
The InChIKey is NDWSOEXDWJCFOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H8Cl2FN5S/c1-22-15-14(11-3-2-10(19)7-12(11)20)17(18-24-8-25-26-18)27-16(15)9-4-5-23-13(21)6-9/h2-8H,(H,24,25,26).
What are the key properties of 4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-fluoropyridine?
4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-fluoropyridine has a molecular weight of 416.27 g/mol, XLogP of 6.26, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-fluoropyridine is sourced from PubChem (CID 58095181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).