N-[(1-methyltriazol-4-yl)methyl]-2-(trifluoromethylsulfanyl)aniline

C11H11F3N4S — CID 62755408

IUPACN-[(1-methyltriazol-4-yl)methyl]-2-(trifluoromethylsulfanyl)aniline
SMILESCn1cc(CNc2ccccc2SC(F)(F)F)nn1
InChIInChI=1S/C11H11F3N4S/c1-18-7-8(16-17-18)6-15-9-4-2-3-5-10(9)19-11(12,13)14/h2-5,7,15H,6H2,1H3
InChIKeyOWWVNYDUUDNRDJ-UHFFFAOYSA-N
MW288.30 g/mol
LogP3.04
Rot. Bonds4

About N-[(1-methyltriazol-4-yl)methyl]-2-(trifluoromethylsulfanyl)aniline

N-[(1-methyltriazol-4-yl)methyl]-2-(trifluoromethylsulfanyl)aniline (PubChem CID 62755408) has the molecular formula C11H11F3N4S and a molecular weight of 288.30 g/mol. Its IUPAC name is N-[(1-methyltriazol-4-yl)methyl]-2-(trifluoromethylsulfanyl)aniline.

Molecular Properties

Compound NameN-[(1-methyltriazol-4-yl)methyl]-2-(trifluoromethylsulfanyl)aniline
PubChem CID62755408
Molecular FormulaC11H11F3N4S
Molecular Weight288.30 g/mol
Exact Mass288.07
IUPAC NameN-[(1-methyltriazol-4-yl)methyl]-2-(trifluoromethylsulfanyl)aniline
SMILESCn1cc(CNc2ccccc2SC(F)(F)F)nn1
InChIInChI=1S/C11H11F3N4S/c1-18-7-8(16-17-18)6-15-9-4-2-3-5-10(9)19-11(12,13)14/h2-5,7,15H,6H2,1H3
InChIKeyOWWVNYDUUDNRDJ-UHFFFAOYSA-N
XLogP3.04
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-ethyl-N-[2-(trifluoromethylsulfonyl)phenyl]pyrazol-4-amine
CID 43543688
2,4-difluoro-N-[(1-methyltriazol-4-yl)methyl]aniline
CID 62757376
2,6-difluoro-N-[(3-methyltriazol-4-yl)methyl]aniline
CID 116172149
3-Fluoro-4-(4-methylsulfanyltriazol-1-yl)aniline
CID 57526971
3,4-difluoro-N-[[1-(trimethylsilylmethyl)triazol-4-yl]methyl]aniline
CID 123812431
2,2,2-trifluoro-N-[(3-phenyltriazol-4-yl)methyl]ethanamine
CID 141059641
2-[[1-(4-methylsulfanylphenyl)triazol-4-yl]methyl]-2-(trifluoromethyl)-1H-pyridin-4-amine
CID 146291285
N-[[1-(3-methylsulfanylphenyl)triazol-4-yl]methyl]-2-(trifluoromethyl)pyridin-4-amine
CID 146293530
N-[[1-(4-methylsulfanylphenyl)triazol-4-yl]methyl]-2-(trifluoromethyl)pyridin-4-amine
CID 146293532
1-[2-(Trifluoromethylsulfanyl)phenyl]triazole
CID 174905810
1-(2-Methylsulfanylphenyl)triazole
CID 13626177
2-(difluoromethylsulfanyl)-N-[(1-methylpyrazol-4-yl)methyl]aniline
CID 28600332

Frequently Asked Questions

What is the IUPAC name of N-[(1-methyltriazol-4-yl)methyl]-2-(trifluoromethylsulfanyl)aniline?
The IUPAC name of N-[(1-methyltriazol-4-yl)methyl]-2-(trifluoromethylsulfanyl)aniline (CID 62755408) is N-[(1-methyltriazol-4-yl)methyl]-2-(trifluoromethylsulfanyl)aniline.
What is the SMILES notation for N-[(1-methyltriazol-4-yl)methyl]-2-(trifluoromethylsulfanyl)aniline?
The canonical SMILES for N-[(1-methyltriazol-4-yl)methyl]-2-(trifluoromethylsulfanyl)aniline is Cn1cc(CNc2ccccc2SC(F)(F)F)nn1.
What is the InChIKey of N-[(1-methyltriazol-4-yl)methyl]-2-(trifluoromethylsulfanyl)aniline?
The InChIKey is OWWVNYDUUDNRDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3N4S/c1-18-7-8(16-17-18)6-15-9-4-2-3-5-10(9)19-11(12,13)14/h2-5,7,15H,6H2,1H3.
What are the key properties of N-[(1-methyltriazol-4-yl)methyl]-2-(trifluoromethylsulfanyl)aniline?
N-[(1-methyltriazol-4-yl)methyl]-2-(trifluoromethylsulfanyl)aniline has a molecular weight of 288.30 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-methyltriazol-4-yl)methyl]-2-(trifluoromethylsulfanyl)aniline is sourced from PubChem (CID 62755408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).