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

C20H15ClF3N7OS — CID 53372027

IUPAC6-[4-[3-[4-chloro-3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine
SMILESCSc1nc(N)cc(Oc2ccc(-c3nc(Nc4ccc(Cl)c(C(F)(F)F)c4)n[nH]3)cc2)n1
InChIInChI=1S/C20H15ClF3N7OS/c1-33-19-27-15(25)9-16(28-19)32-12-5-2-10(3-6-12)17-29-18(31-30-17)26-11-4-7-14(21)13(8-11)20(22,23)24/h2-9H,1H3,(H2,25,27,28)(H2,26,29,30,31)
InChIKeyOKZGODXXEKEQQK-UHFFFAOYSA-N
MW493.90 g/mol
LogP5.77
Rot. Bonds6

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

6-[4-[3-[4-chloro-3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine (PubChem CID 53372027) has the molecular formula C20H15ClF3N7OS and a molecular weight of 493.90 g/mol. Its IUPAC name is 6-[4-[3-[4-chloro-3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine.

Molecular Properties

Compound Name6-[4-[3-[4-chloro-3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine
PubChem CID53372027
Molecular FormulaC20H15ClF3N7OS
Molecular Weight493.90 g/mol
Exact Mass493.07
IUPAC Name6-[4-[3-[4-chloro-3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine
SMILESCSc1nc(N)cc(Oc2ccc(-c3nc(Nc4ccc(Cl)c(C(F)(F)F)c4)n[nH]3)cc2)n1
InChIInChI=1S/C20H15ClF3N7OS/c1-33-19-27-15(25)9-16(28-19)32-12-5-2-10(3-6-12)17-29-18(31-30-17)26-11-4-7-14(21)13(8-11)20(22,23)24/h2-9H,1H3,(H2,25,27,28)(H2,26,29,30,31)
InChIKeyOKZGODXXEKEQQK-UHFFFAOYSA-N
XLogP5.77
TPSA114.63 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.90
LogP ≤ 55.77
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-methylsulfanylpyrimidin-4-amine?
The IUPAC name of 6-[4-[3-[4-chloro-3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine (CID 53372027) is 6-[4-[3-[4-chloro-3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-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-methylsulfanylpyrimidin-4-amine?
The canonical SMILES for 6-[4-[3-[4-chloro-3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine is CSc1nc(N)cc(Oc2ccc(-c3nc(Nc4ccc(Cl)c(C(F)(F)F)c4)n[nH]3)cc2)n1.
What is the InChIKey of 6-[4-[3-[4-chloro-3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine?
The InChIKey is OKZGODXXEKEQQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClF3N7OS/c1-33-19-27-15(25)9-16(28-19)32-12-5-2-10(3-6-12)17-29-18(31-30-17)26-11-4-7-14(21)13(8-11)20(22,23)24/h2-9H,1H3,(H2,25,27,28)(H2,26,29,30,31).
What are the key properties of 6-[4-[3-[4-chloro-3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine?
6-[4-[3-[4-chloro-3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine has a molecular weight of 493.90 g/mol, XLogP of 5.77, 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-methylsulfanylpyrimidin-4-amine is sourced from PubChem (CID 53372027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).