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

C10H10ClN5OS — CID 76984922

IUPAC4-chloro-N'-hydroxy-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzenecarboximidamide
SMILESCc1nc(Sc2cc(Cl)ccc2C(N)=NO)n[nH]1
InChIInChI=1S/C10H10ClN5OS/c1-5-13-10(15-14-5)18-8-4-6(11)2-3-7(8)9(12)16-17/h2-4,17H,1H3,(H2,12,16)(H,13,14,15)
InChIKeyAUGCNYJUFDJTOI-UHFFFAOYSA-N
MW283.74 g/mol
LogP2.01
Rot. Bonds3

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

4-chloro-N'-hydroxy-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzenecarboximidamide (PubChem CID 76984922) has the molecular formula C10H10ClN5OS and a molecular weight of 283.74 g/mol. Its IUPAC name is 4-chloro-N'-hydroxy-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzenecarboximidamide.

Molecular Properties

Compound Name4-chloro-N'-hydroxy-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzenecarboximidamide
PubChem CID76984922
Molecular FormulaC10H10ClN5OS
Molecular Weight283.74 g/mol
Exact Mass283.03
IUPAC Name4-chloro-N'-hydroxy-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzenecarboximidamide
SMILESCc1nc(Sc2cc(Cl)ccc2C(N)=NO)n[nH]1
InChIInChI=1S/C10H10ClN5OS/c1-5-13-10(15-14-5)18-8-4-6(11)2-3-7(8)9(12)16-17/h2-4,17H,1H3,(H2,12,16)(H,13,14,15)
InChIKeyAUGCNYJUFDJTOI-UHFFFAOYSA-N
XLogP2.01
TPSA100.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.74
LogP ≤ 52.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 4-chloro-N'-hydroxy-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzenecarboximidamide?
The IUPAC name of 4-chloro-N'-hydroxy-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzenecarboximidamide (CID 76984922) is 4-chloro-N'-hydroxy-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzenecarboximidamide.
What is the SMILES notation for 4-chloro-N'-hydroxy-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzenecarboximidamide?
The canonical SMILES for 4-chloro-N'-hydroxy-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzenecarboximidamide is Cc1nc(Sc2cc(Cl)ccc2C(N)=NO)n[nH]1.
What is the InChIKey of 4-chloro-N'-hydroxy-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzenecarboximidamide?
The InChIKey is AUGCNYJUFDJTOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClN5OS/c1-5-13-10(15-14-5)18-8-4-6(11)2-3-7(8)9(12)16-17/h2-4,17H,1H3,(H2,12,16)(H,13,14,15).
What are the key properties of 4-chloro-N'-hydroxy-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzenecarboximidamide?
4-chloro-N'-hydroxy-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzenecarboximidamide has a molecular weight of 283.74 g/mol, XLogP of 2.01, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N'-hydroxy-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzenecarboximidamide is sourced from PubChem (CID 76984922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).