N'-hydroxy-2-methoxy-5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzenecarboximidamide

C11H13N5O2S — CID 77065947

IUPACN'-hydroxy-2-methoxy-5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzenecarboximidamide
SMILESCOc1ccc(CSc2ncn[nH]2)cc1C(N)=NO
InChIInChI=1S/C11H13N5O2S/c1-18-9-3-2-7(4-8(9)10(12)16-17)5-19-11-13-6-14-15-11/h2-4,6,17H,5H2,1H3,(H2,12,16)(H,13,14,15)
InChIKeyMREMDQVMEVWGQH-UHFFFAOYSA-N
MW279.32 g/mol
LogP1.20
Rot. Bonds5

About N'-hydroxy-2-methoxy-5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzenecarboximidamide

N'-hydroxy-2-methoxy-5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzenecarboximidamide (PubChem CID 77065947) has the molecular formula C11H13N5O2S and a molecular weight of 279.32 g/mol. Its IUPAC name is N'-hydroxy-2-methoxy-5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzenecarboximidamide.

Molecular Properties

Compound NameN'-hydroxy-2-methoxy-5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzenecarboximidamide
PubChem CID77065947
Molecular FormulaC11H13N5O2S
Molecular Weight279.32 g/mol
Exact Mass279.08
IUPAC NameN'-hydroxy-2-methoxy-5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzenecarboximidamide
SMILESCOc1ccc(CSc2ncn[nH]2)cc1C(N)=NO
InChIInChI=1S/C11H13N5O2S/c1-18-9-3-2-7(4-8(9)10(12)16-17)5-19-11-13-6-14-15-11/h2-4,6,17H,5H2,1H3,(H2,12,16)(H,13,14,15)
InChIKeyMREMDQVMEVWGQH-UHFFFAOYSA-N
XLogP1.20
TPSA109.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.32
LogP ≤ 51.20
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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Related Compounds

N'-hydroxy-2-methoxy-5-(propylsulfanylmethyl)benzenecarboximidamide
CID 65340258
N'-hydroxy-2-methoxy-5-(methoxymethyl)benzenecarboximidamide
CID 77066179
5-(butylsulfanylmethyl)-N'-hydroxy-2-methoxybenzenecarboximidamide
CID 77066115
5-(cyclopentylsulfanylmethyl)-N'-hydroxy-2-methoxybenzenecarboximidamide
CID 77065983
2-fluoro-N'-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzenecarboximidamide
CID 107118354
4-[(3-fluorophenyl)sulfanylmethyl]-N'-hydroxy-2-methoxybenzenecarboximidamide
CID 106791844
3-chloro-4-methoxy-N-[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]benzamide
CID 17220582
N-[[4-methoxy-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]methyl]propan-1-amine
CID 64619259
5-[[bis(2-hydroxyethyl)amino]methyl]-N'-hydroxy-2-methoxybenzenecarboximidamide
CID 77065876
N'-hydroxy-2-methoxy-5-(propylaminomethyl)benzenecarboximidamide
CID 77065913
N'-hydroxy-2-methoxy-5-[(2-methylsulfanylethylamino)methyl]benzenecarboximidamide
CID 65340181
4-methoxy-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzaldehyde
CID 3345198

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-2-methoxy-5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzenecarboximidamide?
The IUPAC name of N'-hydroxy-2-methoxy-5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzenecarboximidamide (CID 77065947) is N'-hydroxy-2-methoxy-5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzenecarboximidamide.
What is the SMILES notation for N'-hydroxy-2-methoxy-5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzenecarboximidamide?
The canonical SMILES for N'-hydroxy-2-methoxy-5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzenecarboximidamide is COc1ccc(CSc2ncn[nH]2)cc1C(N)=NO.
What is the InChIKey of N'-hydroxy-2-methoxy-5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzenecarboximidamide?
The InChIKey is MREMDQVMEVWGQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N5O2S/c1-18-9-3-2-7(4-8(9)10(12)16-17)5-19-11-13-6-14-15-11/h2-4,6,17H,5H2,1H3,(H2,12,16)(H,13,14,15).
What are the key properties of N'-hydroxy-2-methoxy-5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzenecarboximidamide?
N'-hydroxy-2-methoxy-5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzenecarboximidamide has a molecular weight of 279.32 g/mol, XLogP of 1.20, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-2-methoxy-5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzenecarboximidamide is sourced from PubChem (CID 77065947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).