1-methyl-N-[4-(2-methyl-4-pyridinyl)phenyl]-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-amine

C22H18F3N5 — CID 71008576

IUPAC1-methyl-N-[4-(2-methyl-4-pyridinyl)phenyl]-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-amine
SMILESCc1cc(-c2ccc(Nc3nc(-c4cccc(C(F)(F)F)c4)n(C)n3)cc2)ccn1
InChIInChI=1S/C22H18F3N5/c1-14-12-16(10-11-26-14)15-6-8-19(9-7-15)27-21-28-20(30(2)29-21)17-4-3-5-18(13-17)22(23,24)25/h3-13H,1-2H3,(H,27,29)
InChIKeyMCUOISVFHANGAL-UHFFFAOYSA-N
MW409.42 g/mol
LogP5.61
Rot. Bonds4

About 1-methyl-N-[4-(2-methyl-4-pyridinyl)phenyl]-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-amine

1-methyl-N-[4-(2-methyl-4-pyridinyl)phenyl]-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-amine (PubChem CID 71008576) has the molecular formula C22H18F3N5 and a molecular weight of 409.42 g/mol. Its IUPAC name is 1-methyl-N-[4-(2-methyl-4-pyridinyl)phenyl]-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name1-methyl-N-[4-(2-methyl-4-pyridinyl)phenyl]-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-amine
PubChem CID71008576
Molecular FormulaC22H18F3N5
Molecular Weight409.42 g/mol
Exact Mass409.15
IUPAC Name1-methyl-N-[4-(2-methyl-4-pyridinyl)phenyl]-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-amine
SMILESCc1cc(-c2ccc(Nc3nc(-c4cccc(C(F)(F)F)c4)n(C)n3)cc2)ccn1
InChIInChI=1S/C22H18F3N5/c1-14-12-16(10-11-26-14)15-6-8-19(9-7-15)27-21-28-20(30(2)29-21)17-4-3-5-18(13-17)22(23,24)25/h3-13H,1-2H3,(H,27,29)
InChIKeyMCUOISVFHANGAL-UHFFFAOYSA-N
XLogP5.61
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.42
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-(2-methyl-4-pyridinyl)phenyl]-1-propan-2-yl-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-amine
CID 71008480
8-[2-fluoro-5-(trifluoromethyl)phenyl]-N-[4-(2-methyl-4-pyridinyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-amine
CID 67324177
N-(4-methylphenyl)-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine
CID 143916076
N-[4-[6-methyl-2-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-b]pyridazin-3-yl]phenyl]pyrimidin-2-amine
CID 69061776
N-[3-methoxy-4-(2-methyl-4-pyridinyl)phenyl]-1-propan-2-yl-5-[3-(trifluoromethyl)phenoxy]-1,2,4-triazol-3-amine
CID 53327562
N-(4-ethylphenyl)-4-[3-(trifluoromethyl)phenyl]pyridin-2-amine
CID 44605400
N-pyridin-4-yl-5-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine
CID 59186438
2-methyl-5-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-c]pyrimidine
CID 23459935
1-methyl-3-(pyrrolidin-1-ylmethyl)-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazole
CID 154929674
6-(2-methyl-4-pyridinyl)-N-[4-(trifluoromethyl)phenyl]pyrazin-2-amine
CID 118094690
2,4-dimethyl-6-[3-(trifluoromethyl)phenyl]pyridine
CID 119015408
N-(4-methoxyphenyl)-2-methyl-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-amine
CID 3954774

Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-[4-(2-methyl-4-pyridinyl)phenyl]-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-amine?
The IUPAC name of 1-methyl-N-[4-(2-methyl-4-pyridinyl)phenyl]-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-amine (CID 71008576) is 1-methyl-N-[4-(2-methyl-4-pyridinyl)phenyl]-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-amine.
What is the SMILES notation for 1-methyl-N-[4-(2-methyl-4-pyridinyl)phenyl]-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-amine?
The canonical SMILES for 1-methyl-N-[4-(2-methyl-4-pyridinyl)phenyl]-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-amine is Cc1cc(-c2ccc(Nc3nc(-c4cccc(C(F)(F)F)c4)n(C)n3)cc2)ccn1.
What is the InChIKey of 1-methyl-N-[4-(2-methyl-4-pyridinyl)phenyl]-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-amine?
The InChIKey is MCUOISVFHANGAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N5/c1-14-12-16(10-11-26-14)15-6-8-19(9-7-15)27-21-28-20(30(2)29-21)17-4-3-5-18(13-17)22(23,24)25/h3-13H,1-2H3,(H,27,29).
What are the key properties of 1-methyl-N-[4-(2-methyl-4-pyridinyl)phenyl]-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-amine?
1-methyl-N-[4-(2-methyl-4-pyridinyl)phenyl]-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-amine has a molecular weight of 409.42 g/mol, XLogP of 5.61, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-[4-(2-methyl-4-pyridinyl)phenyl]-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-amine is sourced from PubChem (CID 71008576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).