3-(2-chlorophenyl)-N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]benzamide

C28H18ClF3N4O2 — CID 118677320

IUPAC3-(2-chlorophenyl)-N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]benzamide
SMILESO=C(Nc1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1)c1cccc(-c2ccccc2Cl)c1
InChIInChI=1S/C28H18ClF3N4O2/c29-25-7-2-1-6-24(25)19-4-3-5-20(16-19)27(37)34-21-10-8-18(9-11-21)26-33-17-36(35-26)22-12-14-23(15-13-22)38-28(30,31)32/h1-17H,(H,34,37)
InChIKeyHBEFAROSFIBQBU-UHFFFAOYSA-N
MW534.93 g/mol
LogP7.41
Rot. Bonds6

About 3-(2-chlorophenyl)-N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]benzamide

3-(2-chlorophenyl)-N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]benzamide (PubChem CID 118677320) has the molecular formula C28H18ClF3N4O2 and a molecular weight of 534.93 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]benzamide.

Molecular Properties

Compound Name3-(2-chlorophenyl)-N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]benzamide
PubChem CID118677320
Molecular FormulaC28H18ClF3N4O2
Molecular Weight534.93 g/mol
Exact Mass534.11
IUPAC Name3-(2-chlorophenyl)-N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]benzamide
SMILESO=C(Nc1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1)c1cccc(-c2ccccc2Cl)c1
InChIInChI=1S/C28H18ClF3N4O2/c29-25-7-2-1-6-24(25)19-4-3-5-20(16-19)27(37)34-21-10-8-18(9-11-21)26-33-17-36(35-26)22-12-14-23(15-13-22)38-28(30,31)32/h1-17H,(H,34,37)
InChIKeyHBEFAROSFIBQBU-UHFFFAOYSA-N
XLogP7.41
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.93
LogP ≤ 57.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]benzamide?
The IUPAC name of 3-(2-chlorophenyl)-N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]benzamide (CID 118677320) is 3-(2-chlorophenyl)-N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]benzamide.
What is the SMILES notation for 3-(2-chlorophenyl)-N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]benzamide?
The canonical SMILES for 3-(2-chlorophenyl)-N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]benzamide is O=C(Nc1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1)c1cccc(-c2ccccc2Cl)c1.
What is the InChIKey of 3-(2-chlorophenyl)-N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]benzamide?
The InChIKey is HBEFAROSFIBQBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18ClF3N4O2/c29-25-7-2-1-6-24(25)19-4-3-5-20(16-19)27(37)34-21-10-8-18(9-11-21)26-33-17-36(35-26)22-12-14-23(15-13-22)38-28(30,31)32/h1-17H,(H,34,37).
What are the key properties of 3-(2-chlorophenyl)-N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]benzamide?
3-(2-chlorophenyl)-N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]benzamide has a molecular weight of 534.93 g/mol, XLogP of 7.41, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]benzamide is sourced from PubChem (CID 118677320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).