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

C19H10Cl2FN5OS — CID 58094951

IUPAC4-(2,4-dichlorophenyl)-2-(2-fluoro-4-pyridinyl)-5-[1-(hydroxymethyl)triazol-4-yl]thiophene-3-carbonitrile
SMILESN#Cc1c(-c2ccnc(F)c2)sc(-c2cn(CO)nn2)c1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C19H10Cl2FN5OS/c20-11-1-2-12(14(21)6-11)17-13(7-23)18(10-3-4-24-16(22)5-10)29-19(17)15-8-27(9-28)26-25-15/h1-6,8,28H,9H2
InChIKeyCLJXYEBGSHVJPU-UHFFFAOYSA-N
MW446.29 g/mol
LogP5.00
Rot. Bonds4

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

4-(2,4-dichlorophenyl)-2-(2-fluoro-4-pyridinyl)-5-[1-(hydroxymethyl)triazol-4-yl]thiophene-3-carbonitrile (PubChem CID 58094951) has the molecular formula C19H10Cl2FN5OS and a molecular weight of 446.29 g/mol. Its IUPAC name is 4-(2,4-dichlorophenyl)-2-(2-fluoro-4-pyridinyl)-5-[1-(hydroxymethyl)triazol-4-yl]thiophene-3-carbonitrile.

Molecular Properties

Compound Name4-(2,4-dichlorophenyl)-2-(2-fluoro-4-pyridinyl)-5-[1-(hydroxymethyl)triazol-4-yl]thiophene-3-carbonitrile
PubChem CID58094951
Molecular FormulaC19H10Cl2FN5OS
Molecular Weight446.29 g/mol
Exact Mass445.00
IUPAC Name4-(2,4-dichlorophenyl)-2-(2-fluoro-4-pyridinyl)-5-[1-(hydroxymethyl)triazol-4-yl]thiophene-3-carbonitrile
SMILESN#Cc1c(-c2ccnc(F)c2)sc(-c2cn(CO)nn2)c1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C19H10Cl2FN5OS/c20-11-1-2-12(14(21)6-11)17-13(7-23)18(10-3-4-24-16(22)5-10)29-19(17)15-8-27(9-28)26-25-15/h1-6,8,28H,9H2
InChIKeyCLJXYEBGSHVJPU-UHFFFAOYSA-N
XLogP5.00
TPSA87.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.29
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[1-(hydroxymethyl)triazol-4-yl]thiophene-3-carbonitrile?
The IUPAC name of 4-(2,4-dichlorophenyl)-2-(2-fluoro-4-pyridinyl)-5-[1-(hydroxymethyl)triazol-4-yl]thiophene-3-carbonitrile (CID 58094951) is 4-(2,4-dichlorophenyl)-2-(2-fluoro-4-pyridinyl)-5-[1-(hydroxymethyl)triazol-4-yl]thiophene-3-carbonitrile.
What is the SMILES notation for 4-(2,4-dichlorophenyl)-2-(2-fluoro-4-pyridinyl)-5-[1-(hydroxymethyl)triazol-4-yl]thiophene-3-carbonitrile?
The canonical SMILES for 4-(2,4-dichlorophenyl)-2-(2-fluoro-4-pyridinyl)-5-[1-(hydroxymethyl)triazol-4-yl]thiophene-3-carbonitrile is N#Cc1c(-c2ccnc(F)c2)sc(-c2cn(CO)nn2)c1-c1ccc(Cl)cc1Cl.
What is the InChIKey of 4-(2,4-dichlorophenyl)-2-(2-fluoro-4-pyridinyl)-5-[1-(hydroxymethyl)triazol-4-yl]thiophene-3-carbonitrile?
The InChIKey is CLJXYEBGSHVJPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H10Cl2FN5OS/c20-11-1-2-12(14(21)6-11)17-13(7-23)18(10-3-4-24-16(22)5-10)29-19(17)15-8-27(9-28)26-25-15/h1-6,8,28H,9H2.
What are the key properties of 4-(2,4-dichlorophenyl)-2-(2-fluoro-4-pyridinyl)-5-[1-(hydroxymethyl)triazol-4-yl]thiophene-3-carbonitrile?
4-(2,4-dichlorophenyl)-2-(2-fluoro-4-pyridinyl)-5-[1-(hydroxymethyl)triazol-4-yl]thiophene-3-carbonitrile has a molecular weight of 446.29 g/mol, XLogP of 5.00, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dichlorophenyl)-2-(2-fluoro-4-pyridinyl)-5-[1-(hydroxymethyl)triazol-4-yl]thiophene-3-carbonitrile is sourced from PubChem (CID 58094951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).