4-chloro-N'-hydroxy-2-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]benzenecarboximidamide

C11H10ClN5O3S — CID 107785977

IUPAC4-chloro-N'-hydroxy-2-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]benzenecarboximidamide
SMILESCn1[nH]c(=O)c(=O)nc1Sc1cc(Cl)ccc1/C(N)=N/O
InChIInChI=1S/C11H10ClN5O3S/c1-17-11(14-9(18)10(19)15-17)21-7-4-5(12)2-3-6(7)8(13)16-20/h2-4,20H,1H3,(H2,13,16)(H,15,19)
InChIKeyYYNBBRBFEJIRFR-UHFFFAOYSA-N
MW327.75 g/mol
LogP0.37
Rot. Bonds3

About 4-chloro-N'-hydroxy-2-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]benzenecarboximidamide

4-chloro-N'-hydroxy-2-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]benzenecarboximidamide (PubChem CID 107785977) has the molecular formula C11H10ClN5O3S and a molecular weight of 327.75 g/mol. Its IUPAC name is 4-chloro-N'-hydroxy-2-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]benzenecarboximidamide.

Molecular Properties

Compound Name4-chloro-N'-hydroxy-2-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]benzenecarboximidamide
PubChem CID107785977
Molecular FormulaC11H10ClN5O3S
Molecular Weight327.75 g/mol
Exact Mass327.02
IUPAC Name4-chloro-N'-hydroxy-2-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]benzenecarboximidamide
SMILESCn1[nH]c(=O)c(=O)nc1Sc1cc(Cl)ccc1/C(N)=N/O
InChIInChI=1S/C11H10ClN5O3S/c1-17-11(14-9(18)10(19)15-17)21-7-4-5(12)2-3-6(7)8(13)16-20/h2-4,20H,1H3,(H2,13,16)(H,15,19)
InChIKeyYYNBBRBFEJIRFR-UHFFFAOYSA-N
XLogP0.37
TPSA126.36 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.75
LogP ≤ 50.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

4-chloro-2-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]benzoic acid
CID 107782719
4-chloro-N'-hydroxy-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzenecarboximidamide
CID 76985022
4-chloro-N'-hydroxy-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzenecarboximidamide
CID 76984922
4-chloro-N'-hydroxy-2-(1,3-thiazol-2-ylsulfanyl)benzenecarboximidamide
CID 76984895
3-(2-amino-3-fluorophenyl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
CID 107785627
3-(3-aminophenyl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
CID 107785698
2-(2,5-dichlorophenyl)sulfanyl-N'-hydroxy-6-methylpyridine-3-carboximidamide
CID 76916288
3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]pyridine-4-carboximidamide
CID 107786051
3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]pyridine-4-carboxylic acid
CID 114001047
3-[4-amino-2-(difluoromethyl)phenyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
CID 107785615
2-chloro-6-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]benzaldehyde
CID 107783022
4-amino-N-methyl-3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]benzamide
CID 107785632

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N'-hydroxy-2-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]benzenecarboximidamide?
The IUPAC name of 4-chloro-N'-hydroxy-2-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]benzenecarboximidamide (CID 107785977) is 4-chloro-N'-hydroxy-2-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]benzenecarboximidamide.
What is the SMILES notation for 4-chloro-N'-hydroxy-2-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]benzenecarboximidamide?
The canonical SMILES for 4-chloro-N'-hydroxy-2-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]benzenecarboximidamide is Cn1[nH]c(=O)c(=O)nc1Sc1cc(Cl)ccc1/C(N)=N/O.
What is the InChIKey of 4-chloro-N'-hydroxy-2-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]benzenecarboximidamide?
The InChIKey is YYNBBRBFEJIRFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClN5O3S/c1-17-11(14-9(18)10(19)15-17)21-7-4-5(12)2-3-6(7)8(13)16-20/h2-4,20H,1H3,(H2,13,16)(H,15,19).
What are the key properties of 4-chloro-N'-hydroxy-2-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]benzenecarboximidamide?
4-chloro-N'-hydroxy-2-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]benzenecarboximidamide has a molecular weight of 327.75 g/mol, XLogP of 0.37, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N'-hydroxy-2-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]benzenecarboximidamide is sourced from PubChem (CID 107785977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).