3-chloro-N'-hydroxy-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]benzenecarboximidamide

C10H10ClN5OS — CID 113431722

IUPAC3-chloro-N'-hydroxy-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]benzenecarboximidamide
SMILESCn1ncnc1Sc1ccc(/C(N)=N/O)cc1Cl
InChIInChI=1S/C10H10ClN5OS/c1-16-10(13-5-14-16)18-8-3-2-6(4-7(8)11)9(12)15-17/h2-5,17H,1H3,(H2,12,15)
InChIKeyQJLIJEPCTBVXII-UHFFFAOYSA-N
MW283.74 g/mol
LogP1.71
Rot. Bonds3

About 3-chloro-N'-hydroxy-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]benzenecarboximidamide

3-chloro-N'-hydroxy-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]benzenecarboximidamide (PubChem CID 113431722) has the molecular formula C10H10ClN5OS and a molecular weight of 283.74 g/mol. Its IUPAC name is 3-chloro-N'-hydroxy-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]benzenecarboximidamide.

Molecular Properties

Compound Name3-chloro-N'-hydroxy-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]benzenecarboximidamide
PubChem CID113431722
Molecular FormulaC10H10ClN5OS
Molecular Weight283.74 g/mol
Exact Mass283.03
IUPAC Name3-chloro-N'-hydroxy-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]benzenecarboximidamide
SMILESCn1ncnc1Sc1ccc(/C(N)=N/O)cc1Cl
InChIInChI=1S/C10H10ClN5OS/c1-16-10(13-5-14-16)18-8-3-2-6(4-7(8)11)9(12)15-17/h2-5,17H,1H3,(H2,12,15)
InChIKeyQJLIJEPCTBVXII-UHFFFAOYSA-N
XLogP1.71
TPSA89.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.74
LogP ≤ 51.71
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

(1R)-1-[3-chloro-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanol
CID 113431914
3-chloro-N'-hydroxy-4-(3-methylphenyl)sulfanylbenzenecarboximidamide
CID 76984290
3-chloro-N'-hydroxy-4-(1,3,4-thiadiazol-2-ylsulfanyl)benzenecarboximidamide
CID 76984490
3-fluoro-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]benzenecarboximidamide
CID 104603206
[5-chloro-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]methanamine
CID 104603463
4-(3-bromophenyl)sulfanyl-3-chloro-N'-hydroxybenzenecarboximidamide
CID 76999831
N'-hydroxy-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]pyridine-2-carboximidamide
CID 136674901
5-fluoro-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]aniline
CID 104602805
3-chloro-N'-hydroxy-4-(3-hydroxy-2-methylpropyl)sulfanylbenzenecarboximidamide
CID 77112739
N'-hydroxy-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]quinoline-3-carboximidamide
CID 104603132
1-[2-chloro-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]propan-2-amine
CID 114065068
(1S)-1-[3-bromo-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanamine
CID 113431748

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N'-hydroxy-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]benzenecarboximidamide?
The IUPAC name of 3-chloro-N'-hydroxy-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]benzenecarboximidamide (CID 113431722) is 3-chloro-N'-hydroxy-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]benzenecarboximidamide.
What is the SMILES notation for 3-chloro-N'-hydroxy-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]benzenecarboximidamide?
The canonical SMILES for 3-chloro-N'-hydroxy-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]benzenecarboximidamide is Cn1ncnc1Sc1ccc(/C(N)=N/O)cc1Cl.
What is the InChIKey of 3-chloro-N'-hydroxy-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]benzenecarboximidamide?
The InChIKey is QJLIJEPCTBVXII-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClN5OS/c1-16-10(13-5-14-16)18-8-3-2-6(4-7(8)11)9(12)15-17/h2-5,17H,1H3,(H2,12,15).
What are the key properties of 3-chloro-N'-hydroxy-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]benzenecarboximidamide?
3-chloro-N'-hydroxy-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]benzenecarboximidamide has a molecular weight of 283.74 g/mol, XLogP of 1.71, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N'-hydroxy-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]benzenecarboximidamide is sourced from PubChem (CID 113431722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).