N-[tert-butyl(dimethyl)-λ4-sulfanyl]-1-[1-[5-[[2-chloro-6-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]-1,2,4-triazol-3-yl]methanamine

C22H27ClF3N5OS — CID 176828845

IUPACN-[tert-butyl(dimethyl)-λ4-sulfanyl]-1-[1-[5-[[2-chloro-6-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]-1,2,4-triazol-3-yl]methanamine
SMILESCC(C)(C)S(C)(C)NCc1ncn(-c2ccc(OCc3c(Cl)cccc3C(F)(F)F)cn2)n1
InChIInChI=1S/C22H27ClF3N5OS/c1-21(2,3)33(4,5)29-12-19-28-14-31(30-19)20-10-9-15(11-27-20)32-13-16-17(22(24,25)26)7-6-8-18(16)23/h6-11,14,29H,12-13H2,1-5H3
InChIKeyZOXNBILPWIEFHM-UHFFFAOYSA-N
MW502.01 g/mol
LogP5.78
Rot. Bonds7

About N-[tert-butyl(dimethyl)-λ4-sulfanyl]-1-[1-[5-[[2-chloro-6-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]-1,2,4-triazol-3-yl]methanamine

N-[tert-butyl(dimethyl)-λ4-sulfanyl]-1-[1-[5-[[2-chloro-6-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]-1,2,4-triazol-3-yl]methanamine (PubChem CID 176828845) has the molecular formula C22H27ClF3N5OS and a molecular weight of 502.01 g/mol. Its IUPAC name is N-[tert-butyl(dimethyl)-λ4-sulfanyl]-1-[1-[5-[[2-chloro-6-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]-1,2,4-triazol-3-yl]methanamine.

Molecular Properties

Compound NameN-[tert-butyl(dimethyl)-λ4-sulfanyl]-1-[1-[5-[[2-chloro-6-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]-1,2,4-triazol-3-yl]methanamine
PubChem CID176828845
Molecular FormulaC22H27ClF3N5OS
Molecular Weight502.01 g/mol
Exact Mass501.16
IUPAC NameN-[tert-butyl(dimethyl)-λ4-sulfanyl]-1-[1-[5-[[2-chloro-6-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]-1,2,4-triazol-3-yl]methanamine
SMILESCC(C)(C)S(C)(C)NCc1ncn(-c2ccc(OCc3c(Cl)cccc3C(F)(F)F)cn2)n1
InChIInChI=1S/C22H27ClF3N5OS/c1-21(2,3)33(4,5)29-12-19-28-14-31(30-19)20-10-9-15(11-27-20)32-13-16-17(22(24,25)26)7-6-8-18(16)23/h6-11,14,29H,12-13H2,1-5H3
InChIKeyZOXNBILPWIEFHM-UHFFFAOYSA-N
XLogP5.78
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.01
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[tert-butyl(dimethyl)-λ4-sulfanyl]-1-[1-[5-[[2-chloro-6-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]-1,2,4-triazol-3-yl]methanamine with MolForge

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Related Compounds

3-[5-[[2-chloro-6-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]-1,3-oxazolidin-2-one
CID 170609039
1-[5-[[2-chloro-6-(trifluoromethyl)phenyl]methoxy]pyrimidin-2-yl]-1,2,4-triazole-3-carboxylic acid
CID 170609018
4-[5-[[2-chloro-6-(trifluoromethyl)phenyl]methoxy]pyrimidin-2-yl]piperazine-1-carboxamide
CID 170608664
tert-butyl N-[1-[5-[[2-chloro-6-(trifluoromethyl)phenyl]methoxy]pyrimidin-2-yl]-3-(hydroxymethyl)pyrrolidin-3-yl]carbamate
CID 176654749
5-[[2-chloro-6-(trifluoromethyl)phenyl]methoxy]-2-(4-pyridin-2-yltriazol-2-yl)pyrimidine
CID 170608563
[1-[5-[(2-tert-butyl-6-chlorophenyl)methoxy]pyrimidin-2-yl]pyrazol-3-yl]methanol
CID 176829001
1-[2-chloro-6-(trifluoromethyl)phenyl]-N-methylmethanamine
CID 82678213
[1-[5-[(2-tert-butyl-6-chlorophenyl)methoxy]pyrimidin-2-yl]imidazol-4-yl]methanol
CID 176828873
[1-[5-[(2-chloro-6-methylphenyl)methoxy]-2-pyridinyl]triazol-4-yl]methanol
CID 170609059
(4R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[5-[[2-chloro-6-(trifluoromethyl)phenyl]methoxy]pyrimidin-2-yl]imidazolidin-2-one
CID 175982314
1-[5-[(2-tert-butyl-6-chlorophenyl)methoxy]pyrimidin-2-yl]pyrazole-3-carboxamide
CID 176828923
2-bromo-5-[(2,6-dichlorophenyl)methoxy]pyridine
CID 103695201

Frequently Asked Questions

What is the IUPAC name of N-[tert-butyl(dimethyl)-λ4-sulfanyl]-1-[1-[5-[[2-chloro-6-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]-1,2,4-triazol-3-yl]methanamine?
The IUPAC name of N-[tert-butyl(dimethyl)-λ4-sulfanyl]-1-[1-[5-[[2-chloro-6-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]-1,2,4-triazol-3-yl]methanamine (CID 176828845) is N-[tert-butyl(dimethyl)-λ4-sulfanyl]-1-[1-[5-[[2-chloro-6-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]-1,2,4-triazol-3-yl]methanamine.
What is the SMILES notation for N-[tert-butyl(dimethyl)-λ4-sulfanyl]-1-[1-[5-[[2-chloro-6-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]-1,2,4-triazol-3-yl]methanamine?
The canonical SMILES for N-[tert-butyl(dimethyl)-λ4-sulfanyl]-1-[1-[5-[[2-chloro-6-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]-1,2,4-triazol-3-yl]methanamine is CC(C)(C)S(C)(C)NCc1ncn(-c2ccc(OCc3c(Cl)cccc3C(F)(F)F)cn2)n1.
What is the InChIKey of N-[tert-butyl(dimethyl)-λ4-sulfanyl]-1-[1-[5-[[2-chloro-6-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]-1,2,4-triazol-3-yl]methanamine?
The InChIKey is ZOXNBILPWIEFHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClF3N5OS/c1-21(2,3)33(4,5)29-12-19-28-14-31(30-19)20-10-9-15(11-27-20)32-13-16-17(22(24,25)26)7-6-8-18(16)23/h6-11,14,29H,12-13H2,1-5H3.
What are the key properties of N-[tert-butyl(dimethyl)-λ4-sulfanyl]-1-[1-[5-[[2-chloro-6-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]-1,2,4-triazol-3-yl]methanamine?
N-[tert-butyl(dimethyl)-λ4-sulfanyl]-1-[1-[5-[[2-chloro-6-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]-1,2,4-triazol-3-yl]methanamine has a molecular weight of 502.01 g/mol, XLogP of 5.78, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[tert-butyl(dimethyl)-λ4-sulfanyl]-1-[1-[5-[[2-chloro-6-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]-1,2,4-triazol-3-yl]methanamine is sourced from PubChem (CID 176828845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).