N'-hydroxy-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-6-(trifluoromethyl)pyridine-3-carboximidamide

C10H9F3N6OS — CID 79875360

IUPACN'-hydroxy-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-6-(trifluoromethyl)pyridine-3-carboximidamide
SMILESCc1nc(Sc2nc(C(F)(F)F)ccc2C(N)=NO)n[nH]1
InChIInChI=1S/C10H9F3N6OS/c1-4-15-9(18-17-4)21-8-5(7(14)19-20)2-3-6(16-8)10(11,12)13/h2-3,20H,1H3,(H2,14,19)(H,15,17,18)
InChIKeyQCQOGKGDTXLUQD-UHFFFAOYSA-N
MW318.28 g/mol
LogP1.77
Rot. Bonds3

About N'-hydroxy-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-6-(trifluoromethyl)pyridine-3-carboximidamide

N'-hydroxy-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-6-(trifluoromethyl)pyridine-3-carboximidamide (PubChem CID 79875360) has the molecular formula C10H9F3N6OS and a molecular weight of 318.28 g/mol. Its IUPAC name is N'-hydroxy-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-6-(trifluoromethyl)pyridine-3-carboximidamide.

Molecular Properties

Compound NameN'-hydroxy-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-6-(trifluoromethyl)pyridine-3-carboximidamide
PubChem CID79875360
Molecular FormulaC10H9F3N6OS
Molecular Weight318.28 g/mol
Exact Mass318.05
IUPAC NameN'-hydroxy-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-6-(trifluoromethyl)pyridine-3-carboximidamide
SMILESCc1nc(Sc2nc(C(F)(F)F)ccc2C(N)=NO)n[nH]1
InChIInChI=1S/C10H9F3N6OS/c1-4-15-9(18-17-4)21-8-5(7(14)19-20)2-3-6(16-8)10(11,12)13/h2-3,20H,1H3,(H2,14,19)(H,15,17,18)
InChIKeyQCQOGKGDTXLUQD-UHFFFAOYSA-N
XLogP1.77
TPSA113.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.28
LogP ≤ 51.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-6-(trifluoromethyl)pyridine-3-carboximidamide?
The IUPAC name of N'-hydroxy-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-6-(trifluoromethyl)pyridine-3-carboximidamide (CID 79875360) is N'-hydroxy-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-6-(trifluoromethyl)pyridine-3-carboximidamide.
What is the SMILES notation for N'-hydroxy-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-6-(trifluoromethyl)pyridine-3-carboximidamide?
The canonical SMILES for N'-hydroxy-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-6-(trifluoromethyl)pyridine-3-carboximidamide is Cc1nc(Sc2nc(C(F)(F)F)ccc2C(N)=NO)n[nH]1.
What is the InChIKey of N'-hydroxy-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-6-(trifluoromethyl)pyridine-3-carboximidamide?
The InChIKey is QCQOGKGDTXLUQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3N6OS/c1-4-15-9(18-17-4)21-8-5(7(14)19-20)2-3-6(16-8)10(11,12)13/h2-3,20H,1H3,(H2,14,19)(H,15,17,18).
What are the key properties of N'-hydroxy-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-6-(trifluoromethyl)pyridine-3-carboximidamide?
N'-hydroxy-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-6-(trifluoromethyl)pyridine-3-carboximidamide has a molecular weight of 318.28 g/mol, XLogP of 1.77, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-6-(trifluoromethyl)pyridine-3-carboximidamide is sourced from PubChem (CID 79875360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).