2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-fluoro-N'-hydroxybenzenecarboximidamide

C12H14FN5OS — CID 63539433

IUPAC2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-fluoro-N'-hydroxybenzenecarboximidamide
SMILESCc1nnc(SCc2ccc(F)cc2/C(N)=N/O)n1C
InChIInChI=1S/C12H14FN5OS/c1-7-15-16-12(18(7)2)20-6-8-3-4-9(13)5-10(8)11(14)17-19/h3-5,19H,6H2,1-2H3,(H2,14,17)
InChIKeyMUERIWHFBSHFHO-UHFFFAOYSA-N
MW295.34 g/mol
LogP1.65
Rot. Bonds4

About 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-fluoro-N'-hydroxybenzenecarboximidamide

2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-fluoro-N'-hydroxybenzenecarboximidamide (PubChem CID 63539433) has the molecular formula C12H14FN5OS and a molecular weight of 295.34 g/mol. Its IUPAC name is 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-fluoro-N'-hydroxybenzenecarboximidamide.

Molecular Properties

Compound Name2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-fluoro-N'-hydroxybenzenecarboximidamide
PubChem CID63539433
Molecular FormulaC12H14FN5OS
Molecular Weight295.34 g/mol
Exact Mass295.09
IUPAC Name2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-fluoro-N'-hydroxybenzenecarboximidamide
SMILESCc1nnc(SCc2ccc(F)cc2/C(N)=N/O)n1C
InChIInChI=1S/C12H14FN5OS/c1-7-15-16-12(18(7)2)20-6-8-3-4-9(13)5-10(8)11(14)17-19/h3-5,19H,6H2,1-2H3,(H2,14,17)
InChIKeyMUERIWHFBSHFHO-UHFFFAOYSA-N
XLogP1.65
TPSA89.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 51.65
H-Bond Donors ≤ 52
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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Related Compounds

5-fluoro-N'-hydroxy-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzenecarboximidamide
CID 76994451
5-[(4-fluoro-2-methylphenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-amine
CID 113411921
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(5-fluoro-2-hydroxyphenyl)ethanone
CID 60779168
4-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-fluorophenyl]but-3-yn-1-ol
CID 63458608
5-fluoro-N'-hydroxy-2-(pyrimidin-4-ylsulfanylmethyl)benzenecarboximidamide
CID 55226321
5-fluoro-N'-hydroxy-2-(1,3-thiazol-2-ylsulfanylmethyl)benzenecarboximidamide
CID 55172518
2-[(3-chloro-2-pyridinyl)sulfanylmethyl]-5-fluoro-N'-hydroxybenzenecarboximidamide
CID 77037069
3-[(3-fluorophenyl)methylsulfanyl]-4,5-dimethyl-1,2,4-triazole
CID 6464901
3-[(4-bromo-2-fluorophenyl)methylsulfanyl]-4,5-dimethyl-1,2,4-triazole
CID 60626175
3-[(2-fluorophenyl)methylsulfanyl]-4,5-dimethyl-1,2,4-triazole
CID 2412117
4-amino-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenol
CID 63537768
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N'-hydroxy-5-methylbenzenecarboximidamide
CID 107931097

Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-fluoro-N'-hydroxybenzenecarboximidamide?
The IUPAC name of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-fluoro-N'-hydroxybenzenecarboximidamide (CID 63539433) is 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-fluoro-N'-hydroxybenzenecarboximidamide.
What is the SMILES notation for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-fluoro-N'-hydroxybenzenecarboximidamide?
The canonical SMILES for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-fluoro-N'-hydroxybenzenecarboximidamide is Cc1nnc(SCc2ccc(F)cc2/C(N)=N/O)n1C.
What is the InChIKey of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-fluoro-N'-hydroxybenzenecarboximidamide?
The InChIKey is MUERIWHFBSHFHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN5OS/c1-7-15-16-12(18(7)2)20-6-8-3-4-9(13)5-10(8)11(14)17-19/h3-5,19H,6H2,1-2H3,(H2,14,17).
What are the key properties of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-fluoro-N'-hydroxybenzenecarboximidamide?
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-fluoro-N'-hydroxybenzenecarboximidamide has a molecular weight of 295.34 g/mol, XLogP of 1.65, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-fluoro-N'-hydroxybenzenecarboximidamide is sourced from PubChem (CID 63539433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).