4-(2,4-dichlorophenyl)-2-(2-fluoro-4-pyridinyl)-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile

C18H8Cl2FN5S — CID 58094766

IUPAC4-(2,4-dichlorophenyl)-2-(2-fluoro-4-pyridinyl)-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile
SMILESN#Cc1c(-c2ccnc(F)c2)sc(-c2ncn[nH]2)c1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C18H8Cl2FN5S/c19-10-1-2-11(13(20)6-10)15-12(7-22)16(9-3-4-23-14(21)5-9)27-17(15)18-24-8-25-26-18/h1-6,8H,(H,24,25,26)
InChIKeyAXFRBSCKQUIECG-UHFFFAOYSA-N
MW416.27 g/mol
LogP5.58
Rot. Bonds3

About 4-(2,4-dichlorophenyl)-2-(2-fluoro-4-pyridinyl)-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile

4-(2,4-dichlorophenyl)-2-(2-fluoro-4-pyridinyl)-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile (PubChem CID 58094766) has the molecular formula C18H8Cl2FN5S and a molecular weight of 416.27 g/mol. Its IUPAC name is 4-(2,4-dichlorophenyl)-2-(2-fluoro-4-pyridinyl)-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile.

Molecular Properties

Compound Name4-(2,4-dichlorophenyl)-2-(2-fluoro-4-pyridinyl)-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile
PubChem CID58094766
Molecular FormulaC18H8Cl2FN5S
Molecular Weight416.27 g/mol
Exact Mass414.99
IUPAC Name4-(2,4-dichlorophenyl)-2-(2-fluoro-4-pyridinyl)-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile
SMILESN#Cc1c(-c2ccnc(F)c2)sc(-c2ncn[nH]2)c1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C18H8Cl2FN5S/c19-10-1-2-11(13(20)6-10)15-12(7-22)16(9-3-4-23-14(21)5-9)27-17(15)18-24-8-25-26-18/h1-6,8H,(H,24,25,26)
InChIKeyAXFRBSCKQUIECG-UHFFFAOYSA-N
XLogP5.58
TPSA78.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.27
LogP ≤ 55.58
H-Bond Donors ≤ 51
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-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile?
The IUPAC name of 4-(2,4-dichlorophenyl)-2-(2-fluoro-4-pyridinyl)-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile (CID 58094766) is 4-(2,4-dichlorophenyl)-2-(2-fluoro-4-pyridinyl)-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile.
What is the SMILES notation for 4-(2,4-dichlorophenyl)-2-(2-fluoro-4-pyridinyl)-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile?
The canonical SMILES for 4-(2,4-dichlorophenyl)-2-(2-fluoro-4-pyridinyl)-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile is N#Cc1c(-c2ccnc(F)c2)sc(-c2ncn[nH]2)c1-c1ccc(Cl)cc1Cl.
What is the InChIKey of 4-(2,4-dichlorophenyl)-2-(2-fluoro-4-pyridinyl)-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile?
The InChIKey is AXFRBSCKQUIECG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H8Cl2FN5S/c19-10-1-2-11(13(20)6-10)15-12(7-22)16(9-3-4-23-14(21)5-9)27-17(15)18-24-8-25-26-18/h1-6,8H,(H,24,25,26).
What are the key properties of 4-(2,4-dichlorophenyl)-2-(2-fluoro-4-pyridinyl)-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile?
4-(2,4-dichlorophenyl)-2-(2-fluoro-4-pyridinyl)-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile has a molecular weight of 416.27 g/mol, XLogP of 5.58, 3 rotatable bonds, 1 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-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile is sourced from PubChem (CID 58094766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).