4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-(trifluoromethyl)benzenecarboximidamide

C11H10F3N5S — CID 43138709

IUPAC4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-(trifluoromethyl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(Sc2nncn2C)cc1C(F)(F)F
InChIInChI=1S/C11H10F3N5S/c1-19-5-17-18-10(19)20-6-2-3-7(9(15)16)8(4-6)11(12,13)14/h2-5H,1H3,(H3,15,16)
InChIKeyDDOUWXPRXUFPOB-UHFFFAOYSA-N
MW301.30 g/mol
LogP2.27
Rot. Bonds3

About 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-(trifluoromethyl)benzenecarboximidamide

4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-(trifluoromethyl)benzenecarboximidamide (PubChem CID 43138709) has the molecular formula C11H10F3N5S and a molecular weight of 301.30 g/mol. Its IUPAC name is 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-(trifluoromethyl)benzenecarboximidamide.

Molecular Properties

Compound Name4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-(trifluoromethyl)benzenecarboximidamide
PubChem CID43138709
Molecular FormulaC11H10F3N5S
Molecular Weight301.30 g/mol
Exact Mass301.06
IUPAC Name4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-(trifluoromethyl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(Sc2nncn2C)cc1C(F)(F)F
InChIInChI=1S/C11H10F3N5S/c1-19-5-17-18-10(19)20-6-2-3-7(9(15)16)8(4-6)11(12,13)14/h2-5H,1H3,(H3,15,16)
InChIKeyDDOUWXPRXUFPOB-UHFFFAOYSA-N
XLogP2.27
TPSA80.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.30
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-(trifluoromethyl)benzenecarboximidamide?
The IUPAC name of 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-(trifluoromethyl)benzenecarboximidamide (CID 43138709) is 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-(trifluoromethyl)benzenecarboximidamide.
What is the SMILES notation for 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-(trifluoromethyl)benzenecarboximidamide?
The canonical SMILES for 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-(trifluoromethyl)benzenecarboximidamide is [H]/N=C(\N)c1ccc(Sc2nncn2C)cc1C(F)(F)F.
What is the InChIKey of 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-(trifluoromethyl)benzenecarboximidamide?
The InChIKey is DDOUWXPRXUFPOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3N5S/c1-19-5-17-18-10(19)20-6-2-3-7(9(15)16)8(4-6)11(12,13)14/h2-5H,1H3,(H3,15,16).
What are the key properties of 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-(trifluoromethyl)benzenecarboximidamide?
4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-(trifluoromethyl)benzenecarboximidamide has a molecular weight of 301.30 g/mol, XLogP of 2.27, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-(trifluoromethyl)benzenecarboximidamide is sourced from PubChem (CID 43138709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).