2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N'-hydroxy-4-methoxybenzenecarboximidamide

C12H15N5O2S — CID 81302764

IUPAC2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N'-hydroxy-4-methoxybenzenecarboximidamide
SMILESCOc1ccc(/C(N)=N/O)c(Sc2nnc(C)n2C)c1
InChIInChI=1S/C12H15N5O2S/c1-7-14-15-12(17(7)2)20-10-6-8(19-3)4-5-9(10)11(13)16-18/h4-6,18H,1-3H3,(H2,13,16)
InChIKeyKIBNFJFYXRDGBR-UHFFFAOYSA-N
MW293.35 g/mol
LogP1.38
Rot. Bonds4

About 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N'-hydroxy-4-methoxybenzenecarboximidamide

2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N'-hydroxy-4-methoxybenzenecarboximidamide (PubChem CID 81302764) has the molecular formula C12H15N5O2S and a molecular weight of 293.35 g/mol. Its IUPAC name is 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N'-hydroxy-4-methoxybenzenecarboximidamide.

Molecular Properties

Compound Name2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N'-hydroxy-4-methoxybenzenecarboximidamide
PubChem CID81302764
Molecular FormulaC12H15N5O2S
Molecular Weight293.35 g/mol
Exact Mass293.09
IUPAC Name2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N'-hydroxy-4-methoxybenzenecarboximidamide
SMILESCOc1ccc(/C(N)=N/O)c(Sc2nnc(C)n2C)c1
InChIInChI=1S/C12H15N5O2S/c1-7-14-15-12(17(7)2)20-10-6-8(19-3)4-5-9(10)11(13)16-18/h4-6,18H,1-3H3,(H2,13,16)
InChIKeyKIBNFJFYXRDGBR-UHFFFAOYSA-N
XLogP1.38
TPSA98.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.35
LogP ≤ 51.38
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N'-hydroxy-4-methoxybenzenecarboximidamide?
The IUPAC name of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N'-hydroxy-4-methoxybenzenecarboximidamide (CID 81302764) is 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N'-hydroxy-4-methoxybenzenecarboximidamide.
What is the SMILES notation for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N'-hydroxy-4-methoxybenzenecarboximidamide?
The canonical SMILES for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N'-hydroxy-4-methoxybenzenecarboximidamide is COc1ccc(/C(N)=N/O)c(Sc2nnc(C)n2C)c1.
What is the InChIKey of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N'-hydroxy-4-methoxybenzenecarboximidamide?
The InChIKey is KIBNFJFYXRDGBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5O2S/c1-7-14-15-12(17(7)2)20-10-6-8(19-3)4-5-9(10)11(13)16-18/h4-6,18H,1-3H3,(H2,13,16).
What are the key properties of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N'-hydroxy-4-methoxybenzenecarboximidamide?
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N'-hydroxy-4-methoxybenzenecarboximidamide has a molecular weight of 293.35 g/mol, XLogP of 1.38, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N'-hydroxy-4-methoxybenzenecarboximidamide is sourced from PubChem (CID 81302764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).