5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]-2-(1,2,4-triazol-1-yl)benzonitrile

C19H10Cl2F3N5S — CID 89445354

IUPAC5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]-2-(1,2,4-triazol-1-yl)benzonitrile
SMILESN#Cc1cc(C2=NSC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1-n1cncn1
InChIInChI=1S/C19H10Cl2F3N5S/c20-14-4-13(5-15(21)6-14)18(19(22,23)24)7-16(28-30-18)11-1-2-17(12(3-11)8-25)29-10-26-9-27-29/h1-6,9-10H,7H2
InChIKeyLBIXLLWZLFGMMC-UHFFFAOYSA-N
MW468.29 g/mol
LogP5.74
Rot. Bonds3

About 5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]-2-(1,2,4-triazol-1-yl)benzonitrile

5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]-2-(1,2,4-triazol-1-yl)benzonitrile (PubChem CID 89445354) has the molecular formula C19H10Cl2F3N5S and a molecular weight of 468.29 g/mol. Its IUPAC name is 5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]-2-(1,2,4-triazol-1-yl)benzonitrile.

Molecular Properties

Compound Name5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]-2-(1,2,4-triazol-1-yl)benzonitrile
PubChem CID89445354
Molecular FormulaC19H10Cl2F3N5S
Molecular Weight468.29 g/mol
Exact Mass467.00
IUPAC Name5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]-2-(1,2,4-triazol-1-yl)benzonitrile
SMILESN#Cc1cc(C2=NSC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1-n1cncn1
InChIInChI=1S/C19H10Cl2F3N5S/c20-14-4-13(5-15(21)6-14)18(19(22,23)24)7-16(28-30-18)11-1-2-17(12(3-11)8-25)29-10-26-9-27-29/h1-6,9-10H,7H2
InChIKeyLBIXLLWZLFGMMC-UHFFFAOYSA-N
XLogP5.74
TPSA66.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.29
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]-2-(1,2,4-triazol-1-yl)benzonitrile?
The IUPAC name of 5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]-2-(1,2,4-triazol-1-yl)benzonitrile (CID 89445354) is 5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]-2-(1,2,4-triazol-1-yl)benzonitrile.
What is the SMILES notation for 5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]-2-(1,2,4-triazol-1-yl)benzonitrile?
The canonical SMILES for 5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]-2-(1,2,4-triazol-1-yl)benzonitrile is N#Cc1cc(C2=NSC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1-n1cncn1.
What is the InChIKey of 5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]-2-(1,2,4-triazol-1-yl)benzonitrile?
The InChIKey is LBIXLLWZLFGMMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H10Cl2F3N5S/c20-14-4-13(5-15(21)6-14)18(19(22,23)24)7-16(28-30-18)11-1-2-17(12(3-11)8-25)29-10-26-9-27-29/h1-6,9-10H,7H2.
What are the key properties of 5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]-2-(1,2,4-triazol-1-yl)benzonitrile?
5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]-2-(1,2,4-triazol-1-yl)benzonitrile has a molecular weight of 468.29 g/mol, XLogP of 5.74, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]-2-(1,2,4-triazol-1-yl)benzonitrile is sourced from PubChem (CID 89445354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).