[2-(1H-1,2,4-triazol-5-ylsulfanyl)-5-(trifluoromethyl)phenyl]methanamine

C10H9F3N4S — CID 43528823

IUPAC[2-(1H-1,2,4-triazol-5-ylsulfanyl)-5-(trifluoromethyl)phenyl]methanamine
SMILESNCc1cc(C(F)(F)F)ccc1Sc1ncn[nH]1
InChIInChI=1S/C10H9F3N4S/c11-10(12,13)7-1-2-8(6(3-7)4-14)18-9-15-5-16-17-9/h1-3,5H,4,14H2,(H,15,16,17)
InChIKeyAFRCECRKYIMZEZ-UHFFFAOYSA-N
MW274.27 g/mol
LogP2.43
Rot. Bonds3

About [2-(1H-1,2,4-triazol-5-ylsulfanyl)-5-(trifluoromethyl)phenyl]methanamine

[2-(1H-1,2,4-triazol-5-ylsulfanyl)-5-(trifluoromethyl)phenyl]methanamine (PubChem CID 43528823) has the molecular formula C10H9F3N4S and a molecular weight of 274.27 g/mol. Its IUPAC name is [2-(1H-1,2,4-triazol-5-ylsulfanyl)-5-(trifluoromethyl)phenyl]methanamine.

Molecular Properties

Compound Name[2-(1H-1,2,4-triazol-5-ylsulfanyl)-5-(trifluoromethyl)phenyl]methanamine
PubChem CID43528823
Molecular FormulaC10H9F3N4S
Molecular Weight274.27 g/mol
Exact Mass274.05
IUPAC Name[2-(1H-1,2,4-triazol-5-ylsulfanyl)-5-(trifluoromethyl)phenyl]methanamine
SMILESNCc1cc(C(F)(F)F)ccc1Sc1ncn[nH]1
InChIInChI=1S/C10H9F3N4S/c11-10(12,13)7-1-2-8(6(3-7)4-14)18-9-15-5-16-17-9/h1-3,5H,4,14H2,(H,15,16,17)
InChIKeyAFRCECRKYIMZEZ-UHFFFAOYSA-N
XLogP2.43
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.27
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(1H-1,2,4-triazol-5-ylsulfanyl)-5-(trifluoromethyl)phenyl]methanamine?
The IUPAC name of [2-(1H-1,2,4-triazol-5-ylsulfanyl)-5-(trifluoromethyl)phenyl]methanamine (CID 43528823) is [2-(1H-1,2,4-triazol-5-ylsulfanyl)-5-(trifluoromethyl)phenyl]methanamine.
What is the SMILES notation for [2-(1H-1,2,4-triazol-5-ylsulfanyl)-5-(trifluoromethyl)phenyl]methanamine?
The canonical SMILES for [2-(1H-1,2,4-triazol-5-ylsulfanyl)-5-(trifluoromethyl)phenyl]methanamine is NCc1cc(C(F)(F)F)ccc1Sc1ncn[nH]1.
What is the InChIKey of [2-(1H-1,2,4-triazol-5-ylsulfanyl)-5-(trifluoromethyl)phenyl]methanamine?
The InChIKey is AFRCECRKYIMZEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3N4S/c11-10(12,13)7-1-2-8(6(3-7)4-14)18-9-15-5-16-17-9/h1-3,5H,4,14H2,(H,15,16,17).
What are the key properties of [2-(1H-1,2,4-triazol-5-ylsulfanyl)-5-(trifluoromethyl)phenyl]methanamine?
[2-(1H-1,2,4-triazol-5-ylsulfanyl)-5-(trifluoromethyl)phenyl]methanamine has a molecular weight of 274.27 g/mol, XLogP of 2.43, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1H-1,2,4-triazol-5-ylsulfanyl)-5-(trifluoromethyl)phenyl]methanamine is sourced from PubChem (CID 43528823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).