1-(4-chlorophenyl)-N,5-bis(4-fluorophenyl)-1,2,4-triazole-3-carboxamide

C21H13ClF2N4O — CID 124786561

IUPAC1-(4-chlorophenyl)-N,5-bis(4-fluorophenyl)-1,2,4-triazole-3-carboxamide
SMILESO=C(Nc1ccc(F)cc1)c1nc(-c2ccc(F)cc2)n(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C21H13ClF2N4O/c22-14-3-11-18(12-4-14)28-20(13-1-5-15(23)6-2-13)26-19(27-28)21(29)25-17-9-7-16(24)8-10-17/h1-12H,(H,25,29)
InChIKeyVLOOOWSDUIJFTK-UHFFFAOYSA-N
MW410.81 g/mol
LogP5.12
Rot. Bonds4

About 1-(4-chlorophenyl)-N,5-bis(4-fluorophenyl)-1,2,4-triazole-3-carboxamide

1-(4-chlorophenyl)-N,5-bis(4-fluorophenyl)-1,2,4-triazole-3-carboxamide (PubChem CID 124786561) has the molecular formula C21H13ClF2N4O and a molecular weight of 410.81 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-N,5-bis(4-fluorophenyl)-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name1-(4-chlorophenyl)-N,5-bis(4-fluorophenyl)-1,2,4-triazole-3-carboxamide
PubChem CID124786561
Molecular FormulaC21H13ClF2N4O
Molecular Weight410.81 g/mol
Exact Mass410.07
IUPAC Name1-(4-chlorophenyl)-N,5-bis(4-fluorophenyl)-1,2,4-triazole-3-carboxamide
SMILESO=C(Nc1ccc(F)cc1)c1nc(-c2ccc(F)cc2)n(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C21H13ClF2N4O/c22-14-3-11-18(12-4-14)28-20(13-1-5-15(23)6-2-13)26-19(27-28)21(29)25-17-9-7-16(24)8-10-17/h1-12H,(H,25,29)
InChIKeyVLOOOWSDUIJFTK-UHFFFAOYSA-N
XLogP5.12
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.81
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-N,5-bis(4-fluorophenyl)-1,2,4-triazole-3-carboxamide?
The IUPAC name of 1-(4-chlorophenyl)-N,5-bis(4-fluorophenyl)-1,2,4-triazole-3-carboxamide (CID 124786561) is 1-(4-chlorophenyl)-N,5-bis(4-fluorophenyl)-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 1-(4-chlorophenyl)-N,5-bis(4-fluorophenyl)-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 1-(4-chlorophenyl)-N,5-bis(4-fluorophenyl)-1,2,4-triazole-3-carboxamide is O=C(Nc1ccc(F)cc1)c1nc(-c2ccc(F)cc2)n(-c2ccc(Cl)cc2)n1.
What is the InChIKey of 1-(4-chlorophenyl)-N,5-bis(4-fluorophenyl)-1,2,4-triazole-3-carboxamide?
The InChIKey is VLOOOWSDUIJFTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13ClF2N4O/c22-14-3-11-18(12-4-14)28-20(13-1-5-15(23)6-2-13)26-19(27-28)21(29)25-17-9-7-16(24)8-10-17/h1-12H,(H,25,29).
What are the key properties of 1-(4-chlorophenyl)-N,5-bis(4-fluorophenyl)-1,2,4-triazole-3-carboxamide?
1-(4-chlorophenyl)-N,5-bis(4-fluorophenyl)-1,2,4-triazole-3-carboxamide has a molecular weight of 410.81 g/mol, XLogP of 5.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-N,5-bis(4-fluorophenyl)-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 124786561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).