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

C10H8F3N5OS — CID 43321006

IUPACN'-hydroxy-4-(1H-1,2,4-triazol-5-ylsulfanyl)-2-(trifluoromethyl)benzenecarboximidamide
SMILESN/C(=N\O)c1ccc(Sc2ncn[nH]2)cc1C(F)(F)F
InChIInChI=1S/C10H8F3N5OS/c11-10(12,13)7-3-5(20-9-15-4-16-17-9)1-2-6(7)8(14)18-19/h1-4,19H,(H2,14,18)(H,15,16,17)
InChIKeyCHWLBSNPNGFDFN-UHFFFAOYSA-N
MW303.27 g/mol
LogP2.07
Rot. Bonds3

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

N'-hydroxy-4-(1H-1,2,4-triazol-5-ylsulfanyl)-2-(trifluoromethyl)benzenecarboximidamide (PubChem CID 43321006) has the molecular formula C10H8F3N5OS and a molecular weight of 303.27 g/mol. Its IUPAC name is N'-hydroxy-4-(1H-1,2,4-triazol-5-ylsulfanyl)-2-(trifluoromethyl)benzenecarboximidamide.

Molecular Properties

Compound NameN'-hydroxy-4-(1H-1,2,4-triazol-5-ylsulfanyl)-2-(trifluoromethyl)benzenecarboximidamide
PubChem CID43321006
Molecular FormulaC10H8F3N5OS
Molecular Weight303.27 g/mol
Exact Mass303.04
IUPAC NameN'-hydroxy-4-(1H-1,2,4-triazol-5-ylsulfanyl)-2-(trifluoromethyl)benzenecarboximidamide
SMILESN/C(=N\O)c1ccc(Sc2ncn[nH]2)cc1C(F)(F)F
InChIInChI=1S/C10H8F3N5OS/c11-10(12,13)7-3-5(20-9-15-4-16-17-9)1-2-6(7)8(14)18-19/h1-4,19H,(H2,14,18)(H,15,16,17)
InChIKeyCHWLBSNPNGFDFN-UHFFFAOYSA-N
XLogP2.07
TPSA100.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.27
LogP ≤ 52.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-4-(1H-1,2,4-triazol-5-ylsulfanyl)-2-(trifluoromethyl)benzenecarboximidamide?
The IUPAC name of N'-hydroxy-4-(1H-1,2,4-triazol-5-ylsulfanyl)-2-(trifluoromethyl)benzenecarboximidamide (CID 43321006) is N'-hydroxy-4-(1H-1,2,4-triazol-5-ylsulfanyl)-2-(trifluoromethyl)benzenecarboximidamide.
What is the SMILES notation for N'-hydroxy-4-(1H-1,2,4-triazol-5-ylsulfanyl)-2-(trifluoromethyl)benzenecarboximidamide?
The canonical SMILES for N'-hydroxy-4-(1H-1,2,4-triazol-5-ylsulfanyl)-2-(trifluoromethyl)benzenecarboximidamide is N/C(=N\O)c1ccc(Sc2ncn[nH]2)cc1C(F)(F)F.
What is the InChIKey of N'-hydroxy-4-(1H-1,2,4-triazol-5-ylsulfanyl)-2-(trifluoromethyl)benzenecarboximidamide?
The InChIKey is CHWLBSNPNGFDFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F3N5OS/c11-10(12,13)7-3-5(20-9-15-4-16-17-9)1-2-6(7)8(14)18-19/h1-4,19H,(H2,14,18)(H,15,16,17).
What are the key properties of N'-hydroxy-4-(1H-1,2,4-triazol-5-ylsulfanyl)-2-(trifluoromethyl)benzenecarboximidamide?
N'-hydroxy-4-(1H-1,2,4-triazol-5-ylsulfanyl)-2-(trifluoromethyl)benzenecarboximidamide has a molecular weight of 303.27 g/mol, XLogP of 2.07, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-4-(1H-1,2,4-triazol-5-ylsulfanyl)-2-(trifluoromethyl)benzenecarboximidamide is sourced from PubChem (CID 43321006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).