4-(2,4-dichlorophenyl)-2-(2-fluoro-4-pyridinyl)-5-(2H-triazol-4-yl)thiophen-3-amine

C17H10Cl2FN5S — CID 70865012

IUPAC4-(2,4-dichlorophenyl)-2-(2-fluoro-4-pyridinyl)-5-(2H-triazol-4-yl)thiophen-3-amine
SMILESNc1c(-c2ccnc(F)c2)sc(-c2cn[nH]n2)c1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C17H10Cl2FN5S/c18-9-1-2-10(11(19)6-9)14-15(21)16(8-3-4-22-13(20)5-8)26-17(14)12-7-23-25-24-12/h1-7H,21H2,(H,23,24,25)
InChIKeyZWKWEZRERMKYIN-UHFFFAOYSA-N
MW406.27 g/mol
LogP5.29
Rot. Bonds3

About 4-(2,4-dichlorophenyl)-2-(2-fluoro-4-pyridinyl)-5-(2H-triazol-4-yl)thiophen-3-amine

4-(2,4-dichlorophenyl)-2-(2-fluoro-4-pyridinyl)-5-(2H-triazol-4-yl)thiophen-3-amine (PubChem CID 70865012) has the molecular formula C17H10Cl2FN5S and a molecular weight of 406.27 g/mol. Its IUPAC name is 4-(2,4-dichlorophenyl)-2-(2-fluoro-4-pyridinyl)-5-(2H-triazol-4-yl)thiophen-3-amine.

Molecular Properties

Compound Name4-(2,4-dichlorophenyl)-2-(2-fluoro-4-pyridinyl)-5-(2H-triazol-4-yl)thiophen-3-amine
PubChem CID70865012
Molecular FormulaC17H10Cl2FN5S
Molecular Weight406.27 g/mol
Exact Mass405.00
IUPAC Name4-(2,4-dichlorophenyl)-2-(2-fluoro-4-pyridinyl)-5-(2H-triazol-4-yl)thiophen-3-amine
SMILESNc1c(-c2ccnc(F)c2)sc(-c2cn[nH]n2)c1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C17H10Cl2FN5S/c18-9-1-2-10(11(19)6-9)14-15(21)16(8-3-4-22-13(20)5-8)26-17(14)12-7-23-25-24-12/h1-7H,21H2,(H,23,24,25)
InChIKeyZWKWEZRERMKYIN-UHFFFAOYSA-N
XLogP5.29
TPSA80.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.27
LogP ≤ 55.29
H-Bond Donors ≤ 52
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 4-(2,4-dichlorophenyl)-2-(2-fluoro-4-pyridinyl)-5-(2H-triazol-4-yl)thiophen-3-amine?
The IUPAC name of 4-(2,4-dichlorophenyl)-2-(2-fluoro-4-pyridinyl)-5-(2H-triazol-4-yl)thiophen-3-amine (CID 70865012) is 4-(2,4-dichlorophenyl)-2-(2-fluoro-4-pyridinyl)-5-(2H-triazol-4-yl)thiophen-3-amine.
What is the SMILES notation for 4-(2,4-dichlorophenyl)-2-(2-fluoro-4-pyridinyl)-5-(2H-triazol-4-yl)thiophen-3-amine?
The canonical SMILES for 4-(2,4-dichlorophenyl)-2-(2-fluoro-4-pyridinyl)-5-(2H-triazol-4-yl)thiophen-3-amine is Nc1c(-c2ccnc(F)c2)sc(-c2cn[nH]n2)c1-c1ccc(Cl)cc1Cl.
What is the InChIKey of 4-(2,4-dichlorophenyl)-2-(2-fluoro-4-pyridinyl)-5-(2H-triazol-4-yl)thiophen-3-amine?
The InChIKey is ZWKWEZRERMKYIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10Cl2FN5S/c18-9-1-2-10(11(19)6-9)14-15(21)16(8-3-4-22-13(20)5-8)26-17(14)12-7-23-25-24-12/h1-7H,21H2,(H,23,24,25).
What are the key properties of 4-(2,4-dichlorophenyl)-2-(2-fluoro-4-pyridinyl)-5-(2H-triazol-4-yl)thiophen-3-amine?
4-(2,4-dichlorophenyl)-2-(2-fluoro-4-pyridinyl)-5-(2H-triazol-4-yl)thiophen-3-amine has a molecular weight of 406.27 g/mol, XLogP of 5.29, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dichlorophenyl)-2-(2-fluoro-4-pyridinyl)-5-(2H-triazol-4-yl)thiophen-3-amine is sourced from PubChem (CID 70865012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).