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

C10H13N7OS — CID 136925036

IUPACN'-hydroxy-5,6-dimethyl-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyridazine-4-carboximidamide
SMILESCc1nc(Sc2nnc(C)c(C)c2/C(N)=N/O)n[nH]1
InChIInChI=1S/C10H13N7OS/c1-4-5(2)13-15-9(7(4)8(11)17-18)19-10-12-6(3)14-16-10/h18H,1-3H3,(H2,11,17)(H,12,14,16)
InChIKeyVELBOZZVCBWECS-UHFFFAOYSA-N
MW279.33 g/mol
LogP0.77
Rot. Bonds3

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

N'-hydroxy-5,6-dimethyl-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyridazine-4-carboximidamide (PubChem CID 136925036) has the molecular formula C10H13N7OS and a molecular weight of 279.33 g/mol. Its IUPAC name is N'-hydroxy-5,6-dimethyl-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyridazine-4-carboximidamide.

Molecular Properties

Compound NameN'-hydroxy-5,6-dimethyl-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyridazine-4-carboximidamide
PubChem CID136925036
Molecular FormulaC10H13N7OS
Molecular Weight279.33 g/mol
Exact Mass279.09
IUPAC NameN'-hydroxy-5,6-dimethyl-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyridazine-4-carboximidamide
SMILESCc1nc(Sc2nnc(C)c(C)c2/C(N)=N/O)n[nH]1
InChIInChI=1S/C10H13N7OS/c1-4-5(2)13-15-9(7(4)8(11)17-18)19-10-12-6(3)14-16-10/h18H,1-3H3,(H2,11,17)(H,12,14,16)
InChIKeyVELBOZZVCBWECS-UHFFFAOYSA-N
XLogP0.77
TPSA125.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.33
LogP ≤ 50.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

N'-hydroxy-1,3-dimethyl-5-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyrazole-4-carboximidamide
CID 76952292
N'-hydroxy-5,6-dimethyl-3-(4-methylphenyl)sulfanylpyridazine-4-carboximidamide
CID 136924949
N'-hydroxy-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-6-(trifluoromethyl)pyridine-3-carboximidamide
CID 79875360
N'-hydroxy-5,6-dimethyl-3-(3-methylbutan-2-ylsulfanyl)pyridazine-4-carboximidamide
CID 136927694
N'-hydroxy-5,6-dimethyl-3-(3-methylbutylsulfanyl)pyridazine-4-carboximidamide
CID 136806077
N'-hydroxy-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine-4-carboximidamide
CID 136925035
4-chloro-N'-hydroxy-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzenecarboximidamide
CID 76984922
N'-hydroxy-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzenecarboximidamide
CID 76935082
N'-hydroxy-5,6-dimethyl-3-(2-methyloxolan-3-yl)sulfanylpyridazine-4-carboximidamide
CID 136806017
4-chloro-5-methyl-6-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-propylpyrimidine
CID 80978202
N'-hydroxy-5,6-dimethyl-3-propoxypyridazine-4-carboximidamide
CID 136924927
5-amino-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine-3-carboxamide
CID 61359981

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-5,6-dimethyl-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyridazine-4-carboximidamide?
The IUPAC name of N'-hydroxy-5,6-dimethyl-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyridazine-4-carboximidamide (CID 136925036) is N'-hydroxy-5,6-dimethyl-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyridazine-4-carboximidamide.
What is the SMILES notation for N'-hydroxy-5,6-dimethyl-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyridazine-4-carboximidamide?
The canonical SMILES for N'-hydroxy-5,6-dimethyl-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyridazine-4-carboximidamide is Cc1nc(Sc2nnc(C)c(C)c2/C(N)=N/O)n[nH]1.
What is the InChIKey of N'-hydroxy-5,6-dimethyl-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyridazine-4-carboximidamide?
The InChIKey is VELBOZZVCBWECS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N7OS/c1-4-5(2)13-15-9(7(4)8(11)17-18)19-10-12-6(3)14-16-10/h18H,1-3H3,(H2,11,17)(H,12,14,16).
What are the key properties of N'-hydroxy-5,6-dimethyl-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyridazine-4-carboximidamide?
N'-hydroxy-5,6-dimethyl-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyridazine-4-carboximidamide has a molecular weight of 279.33 g/mol, XLogP of 0.77, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-5,6-dimethyl-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyridazine-4-carboximidamide is sourced from PubChem (CID 136925036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).