N-[4-chloro-3-(trifluoromethyl)phenyl]-5-[4-[2-(trifluoromethylsulfanyl)pyrimidin-4-yl]oxyphenyl]-1H-1,2,4-triazol-3-amine

C20H11ClF6N6OS — CID 53372025

IUPACN-[4-chloro-3-(trifluoromethyl)phenyl]-5-[4-[2-(trifluoromethylsulfanyl)pyrimidin-4-yl]oxyphenyl]-1H-1,2,4-triazol-3-amine
SMILESFC(F)(F)Sc1nccc(Oc2ccc(-c3nc(Nc4ccc(Cl)c(C(F)(F)F)c4)n[nH]3)cc2)n1
InChIInChI=1S/C20H11ClF6N6OS/c21-14-6-3-11(9-13(14)19(22,23)24)29-17-31-16(32-33-17)10-1-4-12(5-2-10)34-15-7-8-28-18(30-15)35-20(25,26)27/h1-9H,(H2,29,31,32,33)
InChIKeyKZPJUSDQLUPZKG-UHFFFAOYSA-N
MW532.86 g/mol
LogP7.08
Rot. Bonds6

About N-[4-chloro-3-(trifluoromethyl)phenyl]-5-[4-[2-(trifluoromethylsulfanyl)pyrimidin-4-yl]oxyphenyl]-1H-1,2,4-triazol-3-amine

N-[4-chloro-3-(trifluoromethyl)phenyl]-5-[4-[2-(trifluoromethylsulfanyl)pyrimidin-4-yl]oxyphenyl]-1H-1,2,4-triazol-3-amine (PubChem CID 53372025) has the molecular formula C20H11ClF6N6OS and a molecular weight of 532.86 g/mol. Its IUPAC name is N-[4-chloro-3-(trifluoromethyl)phenyl]-5-[4-[2-(trifluoromethylsulfanyl)pyrimidin-4-yl]oxyphenyl]-1H-1,2,4-triazol-3-amine.

Molecular Properties

Compound NameN-[4-chloro-3-(trifluoromethyl)phenyl]-5-[4-[2-(trifluoromethylsulfanyl)pyrimidin-4-yl]oxyphenyl]-1H-1,2,4-triazol-3-amine
PubChem CID53372025
Molecular FormulaC20H11ClF6N6OS
Molecular Weight532.86 g/mol
Exact Mass532.03
IUPAC NameN-[4-chloro-3-(trifluoromethyl)phenyl]-5-[4-[2-(trifluoromethylsulfanyl)pyrimidin-4-yl]oxyphenyl]-1H-1,2,4-triazol-3-amine
SMILESFC(F)(F)Sc1nccc(Oc2ccc(-c3nc(Nc4ccc(Cl)c(C(F)(F)F)c4)n[nH]3)cc2)n1
InChIInChI=1S/C20H11ClF6N6OS/c21-14-6-3-11(9-13(14)19(22,23)24)29-17-31-16(32-33-17)10-1-4-12(5-2-10)34-15-7-8-28-18(30-15)35-20(25,26)27/h1-9H,(H2,29,31,32,33)
InChIKeyKZPJUSDQLUPZKG-UHFFFAOYSA-N
XLogP7.08
TPSA88.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.86
LogP ≤ 57.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[4-chloro-3-(trifluoromethyl)phenyl]-5-[4-[2-(trifluoromethylsulfanyl)pyrimidin-4-yl]oxyphenyl]-1H-1,2,4-triazol-3-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-5-[4-[2-(trifluoromethylsulfanyl)pyrimidin-4-yl]oxyphenyl]-1H-1,2,4-triazol-3-amine?
The IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-5-[4-[2-(trifluoromethylsulfanyl)pyrimidin-4-yl]oxyphenyl]-1H-1,2,4-triazol-3-amine (CID 53372025) is N-[4-chloro-3-(trifluoromethyl)phenyl]-5-[4-[2-(trifluoromethylsulfanyl)pyrimidin-4-yl]oxyphenyl]-1H-1,2,4-triazol-3-amine.
What is the SMILES notation for N-[4-chloro-3-(trifluoromethyl)phenyl]-5-[4-[2-(trifluoromethylsulfanyl)pyrimidin-4-yl]oxyphenyl]-1H-1,2,4-triazol-3-amine?
The canonical SMILES for N-[4-chloro-3-(trifluoromethyl)phenyl]-5-[4-[2-(trifluoromethylsulfanyl)pyrimidin-4-yl]oxyphenyl]-1H-1,2,4-triazol-3-amine is FC(F)(F)Sc1nccc(Oc2ccc(-c3nc(Nc4ccc(Cl)c(C(F)(F)F)c4)n[nH]3)cc2)n1.
What is the InChIKey of N-[4-chloro-3-(trifluoromethyl)phenyl]-5-[4-[2-(trifluoromethylsulfanyl)pyrimidin-4-yl]oxyphenyl]-1H-1,2,4-triazol-3-amine?
The InChIKey is KZPJUSDQLUPZKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11ClF6N6OS/c21-14-6-3-11(9-13(14)19(22,23)24)29-17-31-16(32-33-17)10-1-4-12(5-2-10)34-15-7-8-28-18(30-15)35-20(25,26)27/h1-9H,(H2,29,31,32,33).
What are the key properties of N-[4-chloro-3-(trifluoromethyl)phenyl]-5-[4-[2-(trifluoromethylsulfanyl)pyrimidin-4-yl]oxyphenyl]-1H-1,2,4-triazol-3-amine?
N-[4-chloro-3-(trifluoromethyl)phenyl]-5-[4-[2-(trifluoromethylsulfanyl)pyrimidin-4-yl]oxyphenyl]-1H-1,2,4-triazol-3-amine has a molecular weight of 532.86 g/mol, XLogP of 7.08, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-(trifluoromethyl)phenyl]-5-[4-[2-(trifluoromethylsulfanyl)pyrimidin-4-yl]oxyphenyl]-1H-1,2,4-triazol-3-amine is sourced from PubChem (CID 53372025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).