2-(1,2,4-triazol-1-yl)-5-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]aniline

C19H13Cl3F3N5 — CID 88982266

IUPAC2-(1,2,4-triazol-1-yl)-5-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]aniline
SMILESNc1cc(C2=NCC(c3cc(Cl)c(Cl)c(Cl)c3)(C(F)(F)F)C2)ccc1-n1cncn1
InChIInChI=1S/C19H13Cl3F3N5/c20-12-4-11(5-13(21)17(12)22)18(19(23,24)25)6-15(28-7-18)10-1-2-16(14(26)3-10)30-9-27-8-29-30/h1-5,8-9H,6-7,26H2
InChIKeyPONCJOGIUBLHFR-UHFFFAOYSA-N
MW474.70 g/mol
LogP5.50
Rot. Bonds3

About 2-(1,2,4-triazol-1-yl)-5-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]aniline

2-(1,2,4-triazol-1-yl)-5-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]aniline (PubChem CID 88982266) has the molecular formula C19H13Cl3F3N5 and a molecular weight of 474.70 g/mol. Its IUPAC name is 2-(1,2,4-triazol-1-yl)-5-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]aniline.

Molecular Properties

Compound Name2-(1,2,4-triazol-1-yl)-5-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]aniline
PubChem CID88982266
Molecular FormulaC19H13Cl3F3N5
Molecular Weight474.70 g/mol
Exact Mass473.02
IUPAC Name2-(1,2,4-triazol-1-yl)-5-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]aniline
SMILESNc1cc(C2=NCC(c3cc(Cl)c(Cl)c(Cl)c3)(C(F)(F)F)C2)ccc1-n1cncn1
InChIInChI=1S/C19H13Cl3F3N5/c20-12-4-11(5-13(21)17(12)22)18(19(23,24)25)6-15(28-7-18)10-1-2-16(14(26)3-10)30-9-27-8-29-30/h1-5,8-9H,6-7,26H2
InChIKeyPONCJOGIUBLHFR-UHFFFAOYSA-N
XLogP5.50
TPSA69.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.70
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1,2,4-triazol-1-yl)-5-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]aniline?
The IUPAC name of 2-(1,2,4-triazol-1-yl)-5-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]aniline (CID 88982266) is 2-(1,2,4-triazol-1-yl)-5-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]aniline.
What is the SMILES notation for 2-(1,2,4-triazol-1-yl)-5-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]aniline?
The canonical SMILES for 2-(1,2,4-triazol-1-yl)-5-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]aniline is Nc1cc(C2=NCC(c3cc(Cl)c(Cl)c(Cl)c3)(C(F)(F)F)C2)ccc1-n1cncn1.
What is the InChIKey of 2-(1,2,4-triazol-1-yl)-5-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]aniline?
The InChIKey is PONCJOGIUBLHFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13Cl3F3N5/c20-12-4-11(5-13(21)17(12)22)18(19(23,24)25)6-15(28-7-18)10-1-2-16(14(26)3-10)30-9-27-8-29-30/h1-5,8-9H,6-7,26H2.
What are the key properties of 2-(1,2,4-triazol-1-yl)-5-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]aniline?
2-(1,2,4-triazol-1-yl)-5-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]aniline has a molecular weight of 474.70 g/mol, XLogP of 5.50, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2,4-triazol-1-yl)-5-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]aniline is sourced from PubChem (CID 88982266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).