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

C12H13F3N4S — CID 10017783

IUPAC4-[[3-ethylsulfanyl-5-(trifluoromethyl)-1,2,4-triazol-4-yl]methyl]aniline
SMILESCCSc1nnc(C(F)(F)F)n1Cc1ccc(N)cc1
InChIInChI=1S/C12H13F3N4S/c1-2-20-11-18-17-10(12(13,14)15)19(11)7-8-3-5-9(16)6-4-8/h3-6H,2,7,16H2,1H3
InChIKeyJTTYNOMBPHPVCJ-UHFFFAOYSA-N
MW302.33 g/mol
LogP3.04
Rot. Bonds4

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

4-[[3-ethylsulfanyl-5-(trifluoromethyl)-1,2,4-triazol-4-yl]methyl]aniline (PubChem CID 10017783) has the molecular formula C12H13F3N4S and a molecular weight of 302.33 g/mol. Its IUPAC name is 4-[[3-ethylsulfanyl-5-(trifluoromethyl)-1,2,4-triazol-4-yl]methyl]aniline.

Molecular Properties

Compound Name4-[[3-ethylsulfanyl-5-(trifluoromethyl)-1,2,4-triazol-4-yl]methyl]aniline
PubChem CID10017783
Molecular FormulaC12H13F3N4S
Molecular Weight302.33 g/mol
Exact Mass302.08
IUPAC Name4-[[3-ethylsulfanyl-5-(trifluoromethyl)-1,2,4-triazol-4-yl]methyl]aniline
SMILESCCSc1nnc(C(F)(F)F)n1Cc1ccc(N)cc1
InChIInChI=1S/C12H13F3N4S/c1-2-20-11-18-17-10(12(13,14)15)19(11)7-8-3-5-9(16)6-4-8/h3-6H,2,7,16H2,1H3
InChIKeyJTTYNOMBPHPVCJ-UHFFFAOYSA-N
XLogP3.04
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-ethylsulfanyl-5-(trifluoromethyl)-1,2,4-triazol-4-yl]methyl]aniline?
The IUPAC name of 4-[[3-ethylsulfanyl-5-(trifluoromethyl)-1,2,4-triazol-4-yl]methyl]aniline (CID 10017783) is 4-[[3-ethylsulfanyl-5-(trifluoromethyl)-1,2,4-triazol-4-yl]methyl]aniline.
What is the SMILES notation for 4-[[3-ethylsulfanyl-5-(trifluoromethyl)-1,2,4-triazol-4-yl]methyl]aniline?
The canonical SMILES for 4-[[3-ethylsulfanyl-5-(trifluoromethyl)-1,2,4-triazol-4-yl]methyl]aniline is CCSc1nnc(C(F)(F)F)n1Cc1ccc(N)cc1.
What is the InChIKey of 4-[[3-ethylsulfanyl-5-(trifluoromethyl)-1,2,4-triazol-4-yl]methyl]aniline?
The InChIKey is JTTYNOMBPHPVCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N4S/c1-2-20-11-18-17-10(12(13,14)15)19(11)7-8-3-5-9(16)6-4-8/h3-6H,2,7,16H2,1H3.
What are the key properties of 4-[[3-ethylsulfanyl-5-(trifluoromethyl)-1,2,4-triazol-4-yl]methyl]aniline?
4-[[3-ethylsulfanyl-5-(trifluoromethyl)-1,2,4-triazol-4-yl]methyl]aniline has a molecular weight of 302.33 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 4-[[3-ethylsulfanyl-5-(trifluoromethyl)-1,2,4-triazol-4-yl]methyl]aniline is sourced from PubChem (CID 10017783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).