N,N-dimethyl-4-[2-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]aniline

C17H15F3N4 — CID 867209

IUPACN,N-dimethyl-4-[2-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]aniline
SMILESCN(C)c1ccc(-c2ncnn2-c2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C17H15F3N4/c1-23(2)13-9-7-12(8-10-13)16-21-11-22-24(16)15-6-4-3-5-14(15)17(18,19)20/h3-11H,1-2H3
InChIKeyKCSQJWPZUVADSB-UHFFFAOYSA-N
MW332.33 g/mol
LogP4.02
Rot. Bonds3

About N,N-dimethyl-4-[2-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]aniline

N,N-dimethyl-4-[2-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]aniline (PubChem CID 867209) has the molecular formula C17H15F3N4 and a molecular weight of 332.33 g/mol. Its IUPAC name is N,N-dimethyl-4-[2-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]aniline.

Molecular Properties

Compound NameN,N-dimethyl-4-[2-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]aniline
PubChem CID867209
Molecular FormulaC17H15F3N4
Molecular Weight332.33 g/mol
Exact Mass332.12
IUPAC NameN,N-dimethyl-4-[2-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]aniline
SMILESCN(C)c1ccc(-c2ncnn2-c2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C17H15F3N4/c1-23(2)13-9-7-12(8-10-13)16-21-11-22-24(16)15-6-4-3-5-14(15)17(18,19)20/h3-11H,1-2H3
InChIKeyKCSQJWPZUVADSB-UHFFFAOYSA-N
XLogP4.02
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.33
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[5-[4-(dimethylamino)phenyl]-1,2,4-triazol-1-yl]phenol
CID 23966601
5-bromo-1-[2-(trifluoromethyl)phenyl]pyrazole
CID 57006466
1-[4-chloro-3-(trifluoromethyl)phenyl]-5-(4-methoxyphenyl)-1,2,4-triazole
CID 31196241
4-(chloromethyl)-5-(4-methylphenyl)-1-[2-(trifluoromethyl)phenyl]triazole
CID 56769774
3-(2,6-difluorophenyl)-5-methyl-1-[2-(trifluoromethyl)phenyl]-1,2,4-triazole;hydrochloride
CID 19847794
2-[5-methyl-1-[2-(trifluoromethyl)phenyl]pyrazol-4-yl]acetic acid
CID 82528037
(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-2-imino-3-[2-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one
CID 16633589
N,N-dimethyl-3-[1-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepin-3-yl]aniline
CID 4676140
4-[2-(3-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]pyridine
CID 31196224
3-methyl-1-[2-(trifluoromethyl)phenyl]pyrazole
CID 141068365
[4-(dimethylamino)phenyl]-(4-methoxyphenyl)-[2-(trifluoromethyl)phenyl]methanol
CID 101076289
5-methyl-1-[2-(trifluoromethyl)phenyl]pyrazole-4-carbohydrazide
CID 82528028

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[2-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]aniline?
The IUPAC name of N,N-dimethyl-4-[2-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]aniline (CID 867209) is N,N-dimethyl-4-[2-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]aniline.
What is the SMILES notation for N,N-dimethyl-4-[2-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]aniline?
The canonical SMILES for N,N-dimethyl-4-[2-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]aniline is CN(C)c1ccc(-c2ncnn2-c2ccccc2C(F)(F)F)cc1.
What is the InChIKey of N,N-dimethyl-4-[2-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]aniline?
The InChIKey is KCSQJWPZUVADSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N4/c1-23(2)13-9-7-12(8-10-13)16-21-11-22-24(16)15-6-4-3-5-14(15)17(18,19)20/h3-11H,1-2H3.
What are the key properties of N,N-dimethyl-4-[2-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]aniline?
N,N-dimethyl-4-[2-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]aniline has a molecular weight of 332.33 g/mol, XLogP of 4.02, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[2-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]aniline is sourced from PubChem (CID 867209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).