2-(1H-1,2,4-triazol-5-ylsulfanyl)-5-(trifluoromethyl)benzenecarboximidamide

C10H8F3N5S — CID 43331427

IUPAC2-(1H-1,2,4-triazol-5-ylsulfanyl)-5-(trifluoromethyl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1cc(C(F)(F)F)ccc1Sc1ncn[nH]1
InChIInChI=1S/C10H8F3N5S/c11-10(12,13)5-1-2-7(6(3-5)8(14)15)19-9-16-4-17-18-9/h1-4H,(H3,14,15)(H,16,17,18)
InChIKeyCCXQDMUWTMTMOI-UHFFFAOYSA-N
MW287.27 g/mol
LogP2.26
Rot. Bonds3

About 2-(1H-1,2,4-triazol-5-ylsulfanyl)-5-(trifluoromethyl)benzenecarboximidamide

2-(1H-1,2,4-triazol-5-ylsulfanyl)-5-(trifluoromethyl)benzenecarboximidamide (PubChem CID 43331427) has the molecular formula C10H8F3N5S and a molecular weight of 287.27 g/mol. Its IUPAC name is 2-(1H-1,2,4-triazol-5-ylsulfanyl)-5-(trifluoromethyl)benzenecarboximidamide.

Molecular Properties

Compound Name2-(1H-1,2,4-triazol-5-ylsulfanyl)-5-(trifluoromethyl)benzenecarboximidamide
PubChem CID43331427
Molecular FormulaC10H8F3N5S
Molecular Weight287.27 g/mol
Exact Mass287.05
IUPAC Name2-(1H-1,2,4-triazol-5-ylsulfanyl)-5-(trifluoromethyl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1cc(C(F)(F)F)ccc1Sc1ncn[nH]1
InChIInChI=1S/C10H8F3N5S/c11-10(12,13)5-1-2-7(6(3-5)8(14)15)19-9-16-4-17-18-9/h1-4H,(H3,14,15)(H,16,17,18)
InChIKeyCCXQDMUWTMTMOI-UHFFFAOYSA-N
XLogP2.26
TPSA91.44 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.27
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 2-(1H-1,2,4-triazol-5-ylsulfanyl)-5-(trifluoromethyl)benzenecarboximidamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(1H-1,2,4-triazol-5-ylsulfanyl)-5-(trifluoromethyl)benzenecarboximidamide?
The IUPAC name of 2-(1H-1,2,4-triazol-5-ylsulfanyl)-5-(trifluoromethyl)benzenecarboximidamide (CID 43331427) is 2-(1H-1,2,4-triazol-5-ylsulfanyl)-5-(trifluoromethyl)benzenecarboximidamide.
What is the SMILES notation for 2-(1H-1,2,4-triazol-5-ylsulfanyl)-5-(trifluoromethyl)benzenecarboximidamide?
The canonical SMILES for 2-(1H-1,2,4-triazol-5-ylsulfanyl)-5-(trifluoromethyl)benzenecarboximidamide is [H]/N=C(\N)c1cc(C(F)(F)F)ccc1Sc1ncn[nH]1.
What is the InChIKey of 2-(1H-1,2,4-triazol-5-ylsulfanyl)-5-(trifluoromethyl)benzenecarboximidamide?
The InChIKey is CCXQDMUWTMTMOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F3N5S/c11-10(12,13)5-1-2-7(6(3-5)8(14)15)19-9-16-4-17-18-9/h1-4H,(H3,14,15)(H,16,17,18).
What are the key properties of 2-(1H-1,2,4-triazol-5-ylsulfanyl)-5-(trifluoromethyl)benzenecarboximidamide?
2-(1H-1,2,4-triazol-5-ylsulfanyl)-5-(trifluoromethyl)benzenecarboximidamide has a molecular weight of 287.27 g/mol, XLogP of 2.26, 3 rotatable bonds, 3 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)benzenecarboximidamide is sourced from PubChem (CID 43331427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).