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

C20H13F6N7OS — CID 53371900

IUPAC6-[4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]-2-(trifluoromethylsulfanyl)pyrimidin-4-amine
SMILESNc1cc(Oc2ccc(-c3nc(Nc4cccc(C(F)(F)F)c4)n[nH]3)cc2)nc(SC(F)(F)F)n1
InChIInChI=1S/C20H13F6N7OS/c21-19(22,23)11-2-1-3-12(8-11)28-17-31-16(32-33-17)10-4-6-13(7-5-10)34-15-9-14(27)29-18(30-15)35-20(24,25)26/h1-9H,(H2,27,29,30)(H2,28,31,32,33)
InChIKeyBFAVTVVBSWCQMC-UHFFFAOYSA-N
MW513.43 g/mol
LogP6.01
Rot. Bonds6

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

6-[4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]-2-(trifluoromethylsulfanyl)pyrimidin-4-amine (PubChem CID 53371900) has the molecular formula C20H13F6N7OS and a molecular weight of 513.43 g/mol. Its IUPAC name is 6-[4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]-2-(trifluoromethylsulfanyl)pyrimidin-4-amine.

Molecular Properties

Compound Name6-[4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]-2-(trifluoromethylsulfanyl)pyrimidin-4-amine
PubChem CID53371900
Molecular FormulaC20H13F6N7OS
Molecular Weight513.43 g/mol
Exact Mass513.08
IUPAC Name6-[4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]-2-(trifluoromethylsulfanyl)pyrimidin-4-amine
SMILESNc1cc(Oc2ccc(-c3nc(Nc4cccc(C(F)(F)F)c4)n[nH]3)cc2)nc(SC(F)(F)F)n1
InChIInChI=1S/C20H13F6N7OS/c21-19(22,23)11-2-1-3-12(8-11)28-17-31-16(32-33-17)10-4-6-13(7-5-10)34-15-9-14(27)29-18(30-15)35-20(24,25)26/h1-9H,(H2,27,29,30)(H2,28,31,32,33)
InChIKeyBFAVTVVBSWCQMC-UHFFFAOYSA-N
XLogP6.01
TPSA114.63 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.43
LogP ≤ 56.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]-2-(trifluoromethylsulfanyl)pyrimidin-4-amine?
The IUPAC name of 6-[4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]-2-(trifluoromethylsulfanyl)pyrimidin-4-amine (CID 53371900) is 6-[4-[3-[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-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]-2-(trifluoromethylsulfanyl)pyrimidin-4-amine?
The canonical SMILES for 6-[4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]-2-(trifluoromethylsulfanyl)pyrimidin-4-amine is Nc1cc(Oc2ccc(-c3nc(Nc4cccc(C(F)(F)F)c4)n[nH]3)cc2)nc(SC(F)(F)F)n1.
What is the InChIKey of 6-[4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]-2-(trifluoromethylsulfanyl)pyrimidin-4-amine?
The InChIKey is BFAVTVVBSWCQMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F6N7OS/c21-19(22,23)11-2-1-3-12(8-11)28-17-31-16(32-33-17)10-4-6-13(7-5-10)34-15-9-14(27)29-18(30-15)35-20(24,25)26/h1-9H,(H2,27,29,30)(H2,28,31,32,33).
What are the key properties of 6-[4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]-2-(trifluoromethylsulfanyl)pyrimidin-4-amine?
6-[4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]-2-(trifluoromethylsulfanyl)pyrimidin-4-amine has a molecular weight of 513.43 g/mol, XLogP of 6.01, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]-2-(trifluoromethylsulfanyl)pyrimidin-4-amine is sourced from PubChem (CID 53371900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).