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

C21H18F3N7OS — CID 53371897

IUPAC2-methylsulfanyl-6-[4-[3-[2-methyl-3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-4-amine
SMILESCSc1nc(N)cc(Oc2ccc(-c3nc(Nc4cccc(C(F)(F)F)c4C)n[nH]3)cc2)n1
InChIInChI=1S/C21H18F3N7OS/c1-11-14(21(22,23)24)4-3-5-15(11)26-19-29-18(30-31-19)12-6-8-13(9-7-12)32-17-10-16(25)27-20(28-17)33-2/h3-10H,1-2H3,(H2,25,27,28)(H2,26,29,30,31)
InChIKeyWZVNYQQVFULITP-UHFFFAOYSA-N
MW473.48 g/mol
LogP5.43
Rot. Bonds6

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

2-methylsulfanyl-6-[4-[3-[2-methyl-3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-4-amine (PubChem CID 53371897) has the molecular formula C21H18F3N7OS and a molecular weight of 473.48 g/mol. Its IUPAC name is 2-methylsulfanyl-6-[4-[3-[2-methyl-3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-4-amine.

Molecular Properties

Compound Name2-methylsulfanyl-6-[4-[3-[2-methyl-3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-4-amine
PubChem CID53371897
Molecular FormulaC21H18F3N7OS
Molecular Weight473.48 g/mol
Exact Mass473.12
IUPAC Name2-methylsulfanyl-6-[4-[3-[2-methyl-3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-4-amine
SMILESCSc1nc(N)cc(Oc2ccc(-c3nc(Nc4cccc(C(F)(F)F)c4C)n[nH]3)cc2)n1
InChIInChI=1S/C21H18F3N7OS/c1-11-14(21(22,23)24)4-3-5-15(11)26-19-29-18(30-31-19)12-6-8-13(9-7-12)32-17-10-16(25)27-20(28-17)33-2/h3-10H,1-2H3,(H2,25,27,28)(H2,26,29,30,31)
InChIKeyWZVNYQQVFULITP-UHFFFAOYSA-N
XLogP5.43
TPSA114.63 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.48
LogP ≤ 55.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-methylsulfanyl-6-[4-[3-[2-methyl-3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-4-amine with MolForge

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

Launch Full Analysis

Related Compounds

2-(Methylthio)-6-[4-(5-{[3-(trifluoromethyl)phenyl]amino}-4H-1,2,4-triazol-3-yl)-phenoxy]-pyrimidin-4-amine
CID 53328059
N-(2,3-dimethylphenyl)-5-(4-pyridin-4-yloxyphenyl)-1H-1,2,4-triazol-3-amine
CID 53476185
6-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-2-N-(2-ethylphenyl)-1,3,5-triazine-2,4-diamine
CID 2662189
6-{4-[5-(4-chloro-3-trifluoromethyl-phenylamino)-4H-[1,2,4]triazol-3-yl]phenoxy}-pyrimidine-2,4-diamine
CID 11605058
N-[6-phenoxy-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1H-indazol-3-amine
CID 20626499
2-ethoxy-6-[4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-4-amine
CID 53371770
4-[4-[3-[4-chloro-3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]-6-methoxypyrimidin-2-amine
CID 53371898
2-methoxy-6-[4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-4-amine
CID 53371899
6-[4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]-2-(trifluoromethylsulfanyl)pyrimidin-4-amine
CID 53371900
6-[4-[3-[4-chloro-3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]-2-(trifluoromethylsulfanyl)pyrimidin-4-amine
CID 53371901
4-[4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-2-amine
CID 53372024
N-[4-chloro-3-(trifluoromethyl)phenyl]-5-[4-[2-(trifluoromethylsulfanyl)pyrimidin-4-yl]oxyphenyl]-1H-1,2,4-triazol-3-amine
CID 53372025

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-6-[4-[3-[2-methyl-3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-4-amine?
The IUPAC name of 2-methylsulfanyl-6-[4-[3-[2-methyl-3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-4-amine (CID 53371897) is 2-methylsulfanyl-6-[4-[3-[2-methyl-3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-4-amine.
What is the SMILES notation for 2-methylsulfanyl-6-[4-[3-[2-methyl-3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-4-amine?
The canonical SMILES for 2-methylsulfanyl-6-[4-[3-[2-methyl-3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-4-amine is CSc1nc(N)cc(Oc2ccc(-c3nc(Nc4cccc(C(F)(F)F)c4C)n[nH]3)cc2)n1.
What is the InChIKey of 2-methylsulfanyl-6-[4-[3-[2-methyl-3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-4-amine?
The InChIKey is WZVNYQQVFULITP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N7OS/c1-11-14(21(22,23)24)4-3-5-15(11)26-19-29-18(30-31-19)12-6-8-13(9-7-12)32-17-10-16(25)27-20(28-17)33-2/h3-10H,1-2H3,(H2,25,27,28)(H2,26,29,30,31).
What are the key properties of 2-methylsulfanyl-6-[4-[3-[2-methyl-3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-4-amine?
2-methylsulfanyl-6-[4-[3-[2-methyl-3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-4-amine has a molecular weight of 473.48 g/mol, XLogP of 5.43, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-6-[4-[3-[2-methyl-3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-4-amine is sourced from PubChem (CID 53371897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).