5-thiophen-2-yl-4-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-amine

C13H9F3N4S — CID 134541178

IUPAC5-thiophen-2-yl-4-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-amine
SMILESNc1nnc(-c2cccs2)n1-c1ccccc1C(F)(F)F
InChIInChI=1S/C13H9F3N4S/c14-13(15,16)8-4-1-2-5-9(8)20-11(18-19-12(20)17)10-6-3-7-21-10/h1-7H,(H2,17,19)
InChIKeyBJLPBVSNPFSLPD-UHFFFAOYSA-N
MW310.30 g/mol
LogP3.60
Rot. Bonds2

About 5-thiophen-2-yl-4-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-amine

5-thiophen-2-yl-4-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-amine (PubChem CID 134541178) has the molecular formula C13H9F3N4S and a molecular weight of 310.30 g/mol. Its IUPAC name is 5-thiophen-2-yl-4-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name5-thiophen-2-yl-4-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-amine
PubChem CID134541178
Molecular FormulaC13H9F3N4S
Molecular Weight310.30 g/mol
Exact Mass310.05
IUPAC Name5-thiophen-2-yl-4-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-amine
SMILESNc1nnc(-c2cccs2)n1-c1ccccc1C(F)(F)F
InChIInChI=1S/C13H9F3N4S/c14-13(15,16)8-4-1-2-5-9(8)20-11(18-19-12(20)17)10-6-3-7-21-10/h1-7H,(H2,17,19)
InChIKeyBJLPBVSNPFSLPD-UHFFFAOYSA-N
XLogP3.60
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.30
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-thiophen-2-yl-4-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-amine?
The IUPAC name of 5-thiophen-2-yl-4-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-amine (CID 134541178) is 5-thiophen-2-yl-4-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-amine.
What is the SMILES notation for 5-thiophen-2-yl-4-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-amine?
The canonical SMILES for 5-thiophen-2-yl-4-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-amine is Nc1nnc(-c2cccs2)n1-c1ccccc1C(F)(F)F.
What is the InChIKey of 5-thiophen-2-yl-4-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-amine?
The InChIKey is BJLPBVSNPFSLPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F3N4S/c14-13(15,16)8-4-1-2-5-9(8)20-11(18-19-12(20)17)10-6-3-7-21-10/h1-7H,(H2,17,19).
What are the key properties of 5-thiophen-2-yl-4-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-amine?
5-thiophen-2-yl-4-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-amine has a molecular weight of 310.30 g/mol, XLogP of 3.60, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-thiophen-2-yl-4-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-amine is sourced from PubChem (CID 134541178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).