4-[[3-tert-butyl-4-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]pyrazol-1-yl]methyl]-2-methylaniline

C18H21F3N6 — CID 58370439

IUPAC4-[[3-tert-butyl-4-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]pyrazol-1-yl]methyl]-2-methylaniline
SMILESCc1cc(Cn2cc(-n3cnc(C(F)(F)F)n3)c(C(C)(C)C)n2)ccc1N
InChIInChI=1S/C18H21F3N6/c1-11-7-12(5-6-13(11)22)8-26-9-14(15(24-26)17(2,3)4)27-10-23-16(25-27)18(19,20)21/h5-7,9-10H,8,22H2,1-4H3
InChIKeyZDPBZTVGLWBUQP-UHFFFAOYSA-N
MW378.40 g/mol
LogP3.72
Rot. Bonds3

About 4-[[3-tert-butyl-4-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]pyrazol-1-yl]methyl]-2-methylaniline

4-[[3-tert-butyl-4-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]pyrazol-1-yl]methyl]-2-methylaniline (PubChem CID 58370439) has the molecular formula C18H21F3N6 and a molecular weight of 378.40 g/mol. Its IUPAC name is 4-[[3-tert-butyl-4-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]pyrazol-1-yl]methyl]-2-methylaniline.

Molecular Properties

Compound Name4-[[3-tert-butyl-4-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]pyrazol-1-yl]methyl]-2-methylaniline
PubChem CID58370439
Molecular FormulaC18H21F3N6
Molecular Weight378.40 g/mol
Exact Mass378.18
IUPAC Name4-[[3-tert-butyl-4-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]pyrazol-1-yl]methyl]-2-methylaniline
SMILESCc1cc(Cn2cc(-n3cnc(C(F)(F)F)n3)c(C(C)(C)C)n2)ccc1N
InChIInChI=1S/C18H21F3N6/c1-11-7-12(5-6-13(11)22)8-26-9-14(15(24-26)17(2,3)4)27-10-23-16(25-27)18(19,20)21/h5-7,9-10H,8,22H2,1-4H3
InChIKeyZDPBZTVGLWBUQP-UHFFFAOYSA-N
XLogP3.72
TPSA74.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.40
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-[[3-[3,5-bis(trifluoromethyl)phenyl]-4-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]pyrazol-1-yl]methyl]-2-methylaniline
CID 87299306
4-[[4-[3,5-bis(trifluoromethyl)phenyl]-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-1-yl]methyl]-2-methylaniline
CID 87346511
4-[[3,5-bis(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-4-yl]methyl]-2-methylaniline
CID 87452435
4-[[5-[chloro(difluoro)methyl]-3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-2-methylaniline
CID 58370490
1-[1-[(4-amino-3-methylphenyl)methyl]-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-5-yl]-2,2,2-trifluoroethanone
CID 87299524
tert-butyl N-[4-[[4-iodo-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-1-yl]methyl]-2-methylphenyl]carbamate
CID 86656113
1-[5-[[2,4-dimethyl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]phenyl]disulfanyl]-2,4-dimethylphenyl]-3-(trifluoromethyl)-1,2,4-triazole
CID 51030104
4-[[5-(3-chloro-2-pyridinyl)-3-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-1-yl]methyl]-2-methylaniline
CID 87300119
1-[5-(2,2-difluoropropylsulfinyl)-2,4-dimethylphenyl]-3-(trifluoromethyl)-1,2,4-triazole
CID 58173239
1-[5-(2,2-difluoroethylsulfanyl)-2-fluoro-4-methylphenyl]-3-(trifluoromethyl)-1,2,4-triazole
CID 51029918
2,2,2-trifluoro-1-[1-[(3-methyl-4-nitrophenyl)methyl]-3-(trifluoromethyl)pyrazol-4-yl]ethanone
CID 58370523
4-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-2-methylaniline
CID 91615188

Frequently Asked Questions

What is the IUPAC name of 4-[[3-tert-butyl-4-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]pyrazol-1-yl]methyl]-2-methylaniline?
The IUPAC name of 4-[[3-tert-butyl-4-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]pyrazol-1-yl]methyl]-2-methylaniline (CID 58370439) is 4-[[3-tert-butyl-4-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]pyrazol-1-yl]methyl]-2-methylaniline.
What is the SMILES notation for 4-[[3-tert-butyl-4-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]pyrazol-1-yl]methyl]-2-methylaniline?
The canonical SMILES for 4-[[3-tert-butyl-4-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]pyrazol-1-yl]methyl]-2-methylaniline is Cc1cc(Cn2cc(-n3cnc(C(F)(F)F)n3)c(C(C)(C)C)n2)ccc1N.
What is the InChIKey of 4-[[3-tert-butyl-4-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]pyrazol-1-yl]methyl]-2-methylaniline?
The InChIKey is ZDPBZTVGLWBUQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N6/c1-11-7-12(5-6-13(11)22)8-26-9-14(15(24-26)17(2,3)4)27-10-23-16(25-27)18(19,20)21/h5-7,9-10H,8,22H2,1-4H3.
What are the key properties of 4-[[3-tert-butyl-4-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]pyrazol-1-yl]methyl]-2-methylaniline?
4-[[3-tert-butyl-4-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]pyrazol-1-yl]methyl]-2-methylaniline has a molecular weight of 378.40 g/mol, XLogP of 3.72, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-tert-butyl-4-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]pyrazol-1-yl]methyl]-2-methylaniline is sourced from PubChem (CID 58370439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).