4-chloro-N-[4-[5-(3-fluorophenyl)-3-propan-2-yloxy-1,2,4-triazol-1-yl]phenyl]benzamide

C24H20ClFN4O2 — CID 42665161

IUPAC4-chloro-N-[4-[5-(3-fluorophenyl)-3-propan-2-yloxy-1,2,4-triazol-1-yl]phenyl]benzamide
SMILESCC(C)Oc1nc(-c2cccc(F)c2)n(-c2ccc(NC(=O)c3ccc(Cl)cc3)cc2)n1
InChIInChI=1S/C24H20ClFN4O2/c1-15(2)32-24-28-22(17-4-3-5-19(26)14-17)30(29-24)21-12-10-20(11-13-21)27-23(31)16-6-8-18(25)9-7-16/h3-15H,1-2H3,(H,27,31)
InChIKeyYCMJANZGJMLDSE-UHFFFAOYSA-N
MW450.90 g/mol
LogP5.77
Rot. Bonds6

About 4-chloro-N-[4-[5-(3-fluorophenyl)-3-propan-2-yloxy-1,2,4-triazol-1-yl]phenyl]benzamide

4-chloro-N-[4-[5-(3-fluorophenyl)-3-propan-2-yloxy-1,2,4-triazol-1-yl]phenyl]benzamide (PubChem CID 42665161) has the molecular formula C24H20ClFN4O2 and a molecular weight of 450.90 g/mol. Its IUPAC name is 4-chloro-N-[4-[5-(3-fluorophenyl)-3-propan-2-yloxy-1,2,4-triazol-1-yl]phenyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[4-[5-(3-fluorophenyl)-3-propan-2-yloxy-1,2,4-triazol-1-yl]phenyl]benzamide
PubChem CID42665161
Molecular FormulaC24H20ClFN4O2
Molecular Weight450.90 g/mol
Exact Mass450.13
IUPAC Name4-chloro-N-[4-[5-(3-fluorophenyl)-3-propan-2-yloxy-1,2,4-triazol-1-yl]phenyl]benzamide
SMILESCC(C)Oc1nc(-c2cccc(F)c2)n(-c2ccc(NC(=O)c3ccc(Cl)cc3)cc2)n1
InChIInChI=1S/C24H20ClFN4O2/c1-15(2)32-24-28-22(17-4-3-5-19(26)14-17)30(29-24)21-12-10-20(11-13-21)27-23(31)16-6-8-18(25)9-7-16/h3-15H,1-2H3,(H,27,31)
InChIKeyYCMJANZGJMLDSE-UHFFFAOYSA-N
XLogP5.77
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.90
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[4-[5-(3-fluorophenyl)-3-propan-2-yloxy-1,2,4-triazol-1-yl]phenyl]benzamide?
The IUPAC name of 4-chloro-N-[4-[5-(3-fluorophenyl)-3-propan-2-yloxy-1,2,4-triazol-1-yl]phenyl]benzamide (CID 42665161) is 4-chloro-N-[4-[5-(3-fluorophenyl)-3-propan-2-yloxy-1,2,4-triazol-1-yl]phenyl]benzamide.
What is the SMILES notation for 4-chloro-N-[4-[5-(3-fluorophenyl)-3-propan-2-yloxy-1,2,4-triazol-1-yl]phenyl]benzamide?
The canonical SMILES for 4-chloro-N-[4-[5-(3-fluorophenyl)-3-propan-2-yloxy-1,2,4-triazol-1-yl]phenyl]benzamide is CC(C)Oc1nc(-c2cccc(F)c2)n(-c2ccc(NC(=O)c3ccc(Cl)cc3)cc2)n1.
What is the InChIKey of 4-chloro-N-[4-[5-(3-fluorophenyl)-3-propan-2-yloxy-1,2,4-triazol-1-yl]phenyl]benzamide?
The InChIKey is YCMJANZGJMLDSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClFN4O2/c1-15(2)32-24-28-22(17-4-3-5-19(26)14-17)30(29-24)21-12-10-20(11-13-21)27-23(31)16-6-8-18(25)9-7-16/h3-15H,1-2H3,(H,27,31).
What are the key properties of 4-chloro-N-[4-[5-(3-fluorophenyl)-3-propan-2-yloxy-1,2,4-triazol-1-yl]phenyl]benzamide?
4-chloro-N-[4-[5-(3-fluorophenyl)-3-propan-2-yloxy-1,2,4-triazol-1-yl]phenyl]benzamide has a molecular weight of 450.90 g/mol, XLogP of 5.77, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[4-[5-(3-fluorophenyl)-3-propan-2-yloxy-1,2,4-triazol-1-yl]phenyl]benzamide is sourced from PubChem (CID 42665161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).