4-chloro-N-[[2-methoxy-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-1,3,5-triazin-2-amine

C16H14ClF3N6O — CID 177165312

IUPAC4-chloro-N-[[2-methoxy-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-1,3,5-triazin-2-amine
SMILESCOc1cc(-n2nc(C(F)(F)F)cc2C)ccc1CNc1ncnc(Cl)n1
InChIInChI=1S/C16H14ClF3N6O/c1-9-5-13(16(18,19)20)25-26(9)11-4-3-10(12(6-11)27-2)7-21-15-23-8-22-14(17)24-15/h3-6,8H,7H2,1-2H3,(H,21,22,23,24)
InChIKeyIHFYBBYGAGSIFR-UHFFFAOYSA-N
MW398.78 g/mol
LogP3.66
Rot. Bonds5

About 4-chloro-N-[[2-methoxy-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-1,3,5-triazin-2-amine

4-chloro-N-[[2-methoxy-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-1,3,5-triazin-2-amine (PubChem CID 177165312) has the molecular formula C16H14ClF3N6O and a molecular weight of 398.78 g/mol. Its IUPAC name is 4-chloro-N-[[2-methoxy-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name4-chloro-N-[[2-methoxy-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-1,3,5-triazin-2-amine
PubChem CID177165312
Molecular FormulaC16H14ClF3N6O
Molecular Weight398.78 g/mol
Exact Mass398.09
IUPAC Name4-chloro-N-[[2-methoxy-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-1,3,5-triazin-2-amine
SMILESCOc1cc(-n2nc(C(F)(F)F)cc2C)ccc1CNc1ncnc(Cl)n1
InChIInChI=1S/C16H14ClF3N6O/c1-9-5-13(16(18,19)20)25-26(9)11-4-3-10(12(6-11)27-2)7-21-15-23-8-22-14(17)24-15/h3-6,8H,7H2,1-2H3,(H,21,22,23,24)
InChIKeyIHFYBBYGAGSIFR-UHFFFAOYSA-N
XLogP3.66
TPSA77.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.78
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-methoxy-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]benzonitrile
CID 177165330
1-[3-fluoro-4-(methoxymethyl)phenyl]-5-methyl-3-(trifluoromethyl)pyrazole
CID 177142069
2-chloro-5-methoxy-N-[[2-methoxy-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrimidin-4-amine
CID 175444723
N-[(4-methoxy-6-methyl-3-pyridinyl)methyl]-5-methyl-1-(4-methylphenyl)pyrazol-3-amine
CID 166364458
5-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-2-(trifluoromethyl)pyridine
CID 157464435
4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]aniline
CID 19616585
[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methanamine
CID 19627300
5-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(2,4,6-trifluorophenyl)methyl]pyridin-2-amine
CID 71473863
1-[4-[5-methoxy-3-(trifluoromethyl)pyrazol-1-yl]phenyl]ethanone
CID 162378403
5-(3-tert-butyl-5-methylpyrazol-1-yl)-2-methoxypyridine
CID 59588874
5-(3-ethyl-4-methoxyphenyl)-1-(4-methylphenyl)-3-(trifluoromethyl)pyrazole
CID 18338144
7'-chloro-1'-[[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]spiro[oxetane-3,4'-pyrimido[4,5-d][1,3]oxazine]-2'-one
CID 165400931

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[[2-methoxy-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-1,3,5-triazin-2-amine?
The IUPAC name of 4-chloro-N-[[2-methoxy-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-1,3,5-triazin-2-amine (CID 177165312) is 4-chloro-N-[[2-methoxy-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-1,3,5-triazin-2-amine.
What is the SMILES notation for 4-chloro-N-[[2-methoxy-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-1,3,5-triazin-2-amine?
The canonical SMILES for 4-chloro-N-[[2-methoxy-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-1,3,5-triazin-2-amine is COc1cc(-n2nc(C(F)(F)F)cc2C)ccc1CNc1ncnc(Cl)n1.
What is the InChIKey of 4-chloro-N-[[2-methoxy-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-1,3,5-triazin-2-amine?
The InChIKey is IHFYBBYGAGSIFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClF3N6O/c1-9-5-13(16(18,19)20)25-26(9)11-4-3-10(12(6-11)27-2)7-21-15-23-8-22-14(17)24-15/h3-6,8H,7H2,1-2H3,(H,21,22,23,24).
What are the key properties of 4-chloro-N-[[2-methoxy-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-1,3,5-triazin-2-amine?
4-chloro-N-[[2-methoxy-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-1,3,5-triazin-2-amine has a molecular weight of 398.78 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[[2-methoxy-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-1,3,5-triazin-2-amine is sourced from PubChem (CID 177165312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).