N-[[4-methyl-5-(pyridin-3-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-3-(trifluoromethyl)aniline

C17H16F3N5S — CID 43811310

IUPACN-[[4-methyl-5-(pyridin-3-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-3-(trifluoromethyl)aniline
SMILESCn1c(CNc2cccc(C(F)(F)F)c2)nnc1SCc1cccnc1
InChIInChI=1S/C17H16F3N5S/c1-25-15(10-22-14-6-2-5-13(8-14)17(18,19)20)23-24-16(25)26-11-12-4-3-7-21-9-12/h2-9,22H,10-11H2,1H3
InChIKeyFEEQCYXQQDUICK-UHFFFAOYSA-N
MW379.41 g/mol
LogP4.13
Rot. Bonds6

About N-[[4-methyl-5-(pyridin-3-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-3-(trifluoromethyl)aniline

N-[[4-methyl-5-(pyridin-3-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-3-(trifluoromethyl)aniline (PubChem CID 43811310) has the molecular formula C17H16F3N5S and a molecular weight of 379.41 g/mol. Its IUPAC name is N-[[4-methyl-5-(pyridin-3-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-3-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-[[4-methyl-5-(pyridin-3-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-3-(trifluoromethyl)aniline
PubChem CID43811310
Molecular FormulaC17H16F3N5S
Molecular Weight379.41 g/mol
Exact Mass379.11
IUPAC NameN-[[4-methyl-5-(pyridin-3-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-3-(trifluoromethyl)aniline
SMILESCn1c(CNc2cccc(C(F)(F)F)c2)nnc1SCc1cccnc1
InChIInChI=1S/C17H16F3N5S/c1-25-15(10-22-14-6-2-5-13(8-14)17(18,19)20)23-24-16(25)26-11-12-4-3-7-21-9-12/h2-9,22H,10-11H2,1H3
InChIKeyFEEQCYXQQDUICK-UHFFFAOYSA-N
XLogP4.13
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.41
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-[4-methyl-5-(pyridin-3-ylmethylsulfanyl)-1,2,4-triazol-3-yl]ethyl]-2-(trifluoromethyl)benzenesulfonamide
CID 6489588
1-(3-methylpiperidin-1-yl)-2-[[4-methyl-5-[[3-(trifluoromethyl)anilino]methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 3807983
3-[(3-bromophenyl)methylsulfanyl]-4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazole
CID 21164323
3-[(3,5-dimethylphenoxy)methyl]-4-methyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole
CID 21165865
N-[(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methyl]-4-methoxyaniline
CID 865441
N-[[4-methyl-5-(pyridin-3-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 6489535
4-methyl-3-thiophen-2-yl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole
CID 2001525
N-[[4-(3-methoxyphenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]pyridine-3-carboxamide
CID 42429448
N-[[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]-3-(trifluoromethyl)aniline
CID 3135893
2-[[4-methyl-5-[(4-methylphenyl)methylsulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 2206486
3-[(2,5-dichlorophenoxy)methyl]-4-methyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole
CID 17304867
5-N-(pyridin-3-ylmethyl)-3-N-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
CID 112952258

Frequently Asked Questions

What is the IUPAC name of N-[[4-methyl-5-(pyridin-3-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-3-(trifluoromethyl)aniline?
The IUPAC name of N-[[4-methyl-5-(pyridin-3-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-3-(trifluoromethyl)aniline (CID 43811310) is N-[[4-methyl-5-(pyridin-3-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-3-(trifluoromethyl)aniline.
What is the SMILES notation for N-[[4-methyl-5-(pyridin-3-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-3-(trifluoromethyl)aniline?
The canonical SMILES for N-[[4-methyl-5-(pyridin-3-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-3-(trifluoromethyl)aniline is Cn1c(CNc2cccc(C(F)(F)F)c2)nnc1SCc1cccnc1.
What is the InChIKey of N-[[4-methyl-5-(pyridin-3-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-3-(trifluoromethyl)aniline?
The InChIKey is FEEQCYXQQDUICK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N5S/c1-25-15(10-22-14-6-2-5-13(8-14)17(18,19)20)23-24-16(25)26-11-12-4-3-7-21-9-12/h2-9,22H,10-11H2,1H3.
What are the key properties of N-[[4-methyl-5-(pyridin-3-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-3-(trifluoromethyl)aniline?
N-[[4-methyl-5-(pyridin-3-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-3-(trifluoromethyl)aniline has a molecular weight of 379.41 g/mol, XLogP of 4.13, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-methyl-5-(pyridin-3-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-3-(trifluoromethyl)aniline is sourced from PubChem (CID 43811310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).