5-amino-N-methyl-3-[4-(trifluoromethyl)phenyl]-1,2,4-triazole-1-carbothioamide

C11H10F3N5S — CID 10733030

IUPAC5-amino-N-methyl-3-[4-(trifluoromethyl)phenyl]-1,2,4-triazole-1-carbothioamide
SMILESCNC(=S)n1nc(-c2ccc(C(F)(F)F)cc2)nc1N
InChIInChI=1S/C11H10F3N5S/c1-16-10(20)19-9(15)17-8(18-19)6-2-4-7(5-3-6)11(12,13)14/h2-5H,1H3,(H,16,20)(H2,15,17,18)
InChIKeyUTIRFTVZGUTMJL-UHFFFAOYSA-N
MW301.30 g/mol
LogP1.90
Rot. Bonds1

About 5-amino-N-methyl-3-[4-(trifluoromethyl)phenyl]-1,2,4-triazole-1-carbothioamide

5-amino-N-methyl-3-[4-(trifluoromethyl)phenyl]-1,2,4-triazole-1-carbothioamide (PubChem CID 10733030) has the molecular formula C11H10F3N5S and a molecular weight of 301.30 g/mol. Its IUPAC name is 5-amino-N-methyl-3-[4-(trifluoromethyl)phenyl]-1,2,4-triazole-1-carbothioamide.

Molecular Properties

Compound Name5-amino-N-methyl-3-[4-(trifluoromethyl)phenyl]-1,2,4-triazole-1-carbothioamide
PubChem CID10733030
Molecular FormulaC11H10F3N5S
Molecular Weight301.30 g/mol
Exact Mass301.06
IUPAC Name5-amino-N-methyl-3-[4-(trifluoromethyl)phenyl]-1,2,4-triazole-1-carbothioamide
SMILESCNC(=S)n1nc(-c2ccc(C(F)(F)F)cc2)nc1N
InChIInChI=1S/C11H10F3N5S/c1-16-10(20)19-9(15)17-8(18-19)6-2-4-7(5-3-6)11(12,13)14/h2-5H,1H3,(H,16,20)(H2,15,17,18)
InChIKeyUTIRFTVZGUTMJL-UHFFFAOYSA-N
XLogP1.90
TPSA68.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.30
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-amino-N-methyl-3-[4-(trifluoromethyl)phenyl]-1,2,4-triazole-1-carbothioamide?
The IUPAC name of 5-amino-N-methyl-3-[4-(trifluoromethyl)phenyl]-1,2,4-triazole-1-carbothioamide (CID 10733030) is 5-amino-N-methyl-3-[4-(trifluoromethyl)phenyl]-1,2,4-triazole-1-carbothioamide.
What is the SMILES notation for 5-amino-N-methyl-3-[4-(trifluoromethyl)phenyl]-1,2,4-triazole-1-carbothioamide?
The canonical SMILES for 5-amino-N-methyl-3-[4-(trifluoromethyl)phenyl]-1,2,4-triazole-1-carbothioamide is CNC(=S)n1nc(-c2ccc(C(F)(F)F)cc2)nc1N.
What is the InChIKey of 5-amino-N-methyl-3-[4-(trifluoromethyl)phenyl]-1,2,4-triazole-1-carbothioamide?
The InChIKey is UTIRFTVZGUTMJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3N5S/c1-16-10(20)19-9(15)17-8(18-19)6-2-4-7(5-3-6)11(12,13)14/h2-5H,1H3,(H,16,20)(H2,15,17,18).
What are the key properties of 5-amino-N-methyl-3-[4-(trifluoromethyl)phenyl]-1,2,4-triazole-1-carbothioamide?
5-amino-N-methyl-3-[4-(trifluoromethyl)phenyl]-1,2,4-triazole-1-carbothioamide has a molecular weight of 301.30 g/mol, XLogP of 1.90, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-methyl-3-[4-(trifluoromethyl)phenyl]-1,2,4-triazole-1-carbothioamide is sourced from PubChem (CID 10733030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).