6-[4-[3-[4-chloro-3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]-2-(trifluoromethylsulfanyl)pyrimidin-4-amine

C20H12ClF6N7OS — CID 53371901

IUPAC6-[4-[3-[4-chloro-3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]-2-(trifluoromethylsulfanyl)pyrimidin-4-amine
SMILESNc1cc(Oc2ccc(-c3nc(Nc4ccc(Cl)c(C(F)(F)F)c4)n[nH]3)cc2)nc(SC(F)(F)F)n1
InChIInChI=1S/C20H12ClF6N7OS/c21-13-6-3-10(7-12(13)19(22,23)24)29-17-32-16(33-34-17)9-1-4-11(5-2-9)35-15-8-14(28)30-18(31-15)36-20(25,26)27/h1-8H,(H2,28,30,31)(H2,29,32,33,34)
InChIKeyZLTLNMONEXETAI-UHFFFAOYSA-N
MW547.87 g/mol
LogP6.66
Rot. Bonds6

About 6-[4-[3-[4-chloro-3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]-2-(trifluoromethylsulfanyl)pyrimidin-4-amine

6-[4-[3-[4-chloro-3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]-2-(trifluoromethylsulfanyl)pyrimidin-4-amine (PubChem CID 53371901) has the molecular formula C20H12ClF6N7OS and a molecular weight of 547.87 g/mol. Its IUPAC name is 6-[4-[3-[4-chloro-3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]-2-(trifluoromethylsulfanyl)pyrimidin-4-amine.

Molecular Properties

Compound Name6-[4-[3-[4-chloro-3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]-2-(trifluoromethylsulfanyl)pyrimidin-4-amine
PubChem CID53371901
Molecular FormulaC20H12ClF6N7OS
Molecular Weight547.87 g/mol
Exact Mass547.04
IUPAC Name6-[4-[3-[4-chloro-3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]-2-(trifluoromethylsulfanyl)pyrimidin-4-amine
SMILESNc1cc(Oc2ccc(-c3nc(Nc4ccc(Cl)c(C(F)(F)F)c4)n[nH]3)cc2)nc(SC(F)(F)F)n1
InChIInChI=1S/C20H12ClF6N7OS/c21-13-6-3-10(7-12(13)19(22,23)24)29-17-32-16(33-34-17)9-1-4-11(5-2-9)35-15-8-14(28)30-18(31-15)36-20(25,26)27/h1-8H,(H2,28,30,31)(H2,29,32,33,34)
InChIKeyZLTLNMONEXETAI-UHFFFAOYSA-N
XLogP6.66
TPSA114.63 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.87
LogP ≤ 56.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[3-[4-chloro-3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]-2-(trifluoromethylsulfanyl)pyrimidin-4-amine?
The IUPAC name of 6-[4-[3-[4-chloro-3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]-2-(trifluoromethylsulfanyl)pyrimidin-4-amine (CID 53371901) is 6-[4-[3-[4-chloro-3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]-2-(trifluoromethylsulfanyl)pyrimidin-4-amine.
What is the SMILES notation for 6-[4-[3-[4-chloro-3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]-2-(trifluoromethylsulfanyl)pyrimidin-4-amine?
The canonical SMILES for 6-[4-[3-[4-chloro-3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]-2-(trifluoromethylsulfanyl)pyrimidin-4-amine is Nc1cc(Oc2ccc(-c3nc(Nc4ccc(Cl)c(C(F)(F)F)c4)n[nH]3)cc2)nc(SC(F)(F)F)n1.
What is the InChIKey of 6-[4-[3-[4-chloro-3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]-2-(trifluoromethylsulfanyl)pyrimidin-4-amine?
The InChIKey is ZLTLNMONEXETAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12ClF6N7OS/c21-13-6-3-10(7-12(13)19(22,23)24)29-17-32-16(33-34-17)9-1-4-11(5-2-9)35-15-8-14(28)30-18(31-15)36-20(25,26)27/h1-8H,(H2,28,30,31)(H2,29,32,33,34).
What are the key properties of 6-[4-[3-[4-chloro-3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]-2-(trifluoromethylsulfanyl)pyrimidin-4-amine?
6-[4-[3-[4-chloro-3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]-2-(trifluoromethylsulfanyl)pyrimidin-4-amine has a molecular weight of 547.87 g/mol, XLogP of 6.66, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[3-[4-chloro-3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]-2-(trifluoromethylsulfanyl)pyrimidin-4-amine is sourced from PubChem (CID 53371901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).