2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-5-(trifluoromethyl)aniline

C11H11F3N4S — CID 56772734

IUPAC2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-5-(trifluoromethyl)aniline
SMILESCCc1nc(Sc2ccc(C(F)(F)F)cc2N)n[nH]1
InChIInChI=1S/C11H11F3N4S/c1-2-9-16-10(18-17-9)19-8-4-3-6(5-7(8)15)11(12,13)14/h3-5H,2,15H2,1H3,(H,16,17,18)
InChIKeyMDDAQAWSTAUBSM-UHFFFAOYSA-N
MW288.30 g/mol
LogP3.12
Rot. Bonds3

About 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-5-(trifluoromethyl)aniline

2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-5-(trifluoromethyl)aniline (PubChem CID 56772734) has the molecular formula C11H11F3N4S and a molecular weight of 288.30 g/mol. Its IUPAC name is 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-5-(trifluoromethyl)aniline.

Molecular Properties

Compound Name2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-5-(trifluoromethyl)aniline
PubChem CID56772734
Molecular FormulaC11H11F3N4S
Molecular Weight288.30 g/mol
Exact Mass288.07
IUPAC Name2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-5-(trifluoromethyl)aniline
SMILESCCc1nc(Sc2ccc(C(F)(F)F)cc2N)n[nH]1
InChIInChI=1S/C11H11F3N4S/c1-2-9-16-10(18-17-9)19-8-4-3-6(5-7(8)15)11(12,13)14/h3-5H,2,15H2,1H3,(H,16,17,18)
InChIKeyMDDAQAWSTAUBSM-UHFFFAOYSA-N
XLogP3.12
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-5-(trifluoromethyl)aniline?
The IUPAC name of 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-5-(trifluoromethyl)aniline (CID 56772734) is 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-5-(trifluoromethyl)aniline.
What is the SMILES notation for 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-5-(trifluoromethyl)aniline?
The canonical SMILES for 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-5-(trifluoromethyl)aniline is CCc1nc(Sc2ccc(C(F)(F)F)cc2N)n[nH]1.
What is the InChIKey of 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-5-(trifluoromethyl)aniline?
The InChIKey is MDDAQAWSTAUBSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3N4S/c1-2-9-16-10(18-17-9)19-8-4-3-6(5-7(8)15)11(12,13)14/h3-5H,2,15H2,1H3,(H,16,17,18).
What are the key properties of 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-5-(trifluoromethyl)aniline?
2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-5-(trifluoromethyl)aniline has a molecular weight of 288.30 g/mol, XLogP of 3.12, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-5-(trifluoromethyl)aniline is sourced from PubChem (CID 56772734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).