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

C10H10ClN5O2S — CID 76985022

IUPAC4-chloro-N'-hydroxy-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzenecarboximidamide
SMILESCn1c(Sc2cc(Cl)ccc2C(N)=NO)n[nH]c1=O
InChIInChI=1S/C10H10ClN5O2S/c1-16-9(17)13-14-10(16)19-7-4-5(11)2-3-6(7)8(12)15-18/h2-4,18H,1H3,(H2,12,15)(H,13,17)
InChIKeyWCZHCIJIWOBKQQ-UHFFFAOYSA-N
MW299.74 g/mol
LogP1.01
Rot. Bonds3

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

4-chloro-N'-hydroxy-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzenecarboximidamide (PubChem CID 76985022) has the molecular formula C10H10ClN5O2S and a molecular weight of 299.74 g/mol. Its IUPAC name is 4-chloro-N'-hydroxy-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzenecarboximidamide.

Molecular Properties

Compound Name4-chloro-N'-hydroxy-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzenecarboximidamide
PubChem CID76985022
Molecular FormulaC10H10ClN5O2S
Molecular Weight299.74 g/mol
Exact Mass299.02
IUPAC Name4-chloro-N'-hydroxy-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzenecarboximidamide
SMILESCn1c(Sc2cc(Cl)ccc2C(N)=NO)n[nH]c1=O
InChIInChI=1S/C10H10ClN5O2S/c1-16-9(17)13-14-10(16)19-7-4-5(11)2-3-6(7)8(12)15-18/h2-4,18H,1H3,(H2,12,15)(H,13,17)
InChIKeyWCZHCIJIWOBKQQ-UHFFFAOYSA-N
XLogP1.01
TPSA109.29 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.74
LogP ≤ 51.01
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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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N'-hydroxy-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzenecarboximidamide?
The IUPAC name of 4-chloro-N'-hydroxy-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzenecarboximidamide (CID 76985022) is 4-chloro-N'-hydroxy-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzenecarboximidamide.
What is the SMILES notation for 4-chloro-N'-hydroxy-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzenecarboximidamide?
The canonical SMILES for 4-chloro-N'-hydroxy-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzenecarboximidamide is Cn1c(Sc2cc(Cl)ccc2C(N)=NO)n[nH]c1=O.
What is the InChIKey of 4-chloro-N'-hydroxy-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzenecarboximidamide?
The InChIKey is WCZHCIJIWOBKQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClN5O2S/c1-16-9(17)13-14-10(16)19-7-4-5(11)2-3-6(7)8(12)15-18/h2-4,18H,1H3,(H2,12,15)(H,13,17).
What are the key properties of 4-chloro-N'-hydroxy-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzenecarboximidamide?
4-chloro-N'-hydroxy-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzenecarboximidamide has a molecular weight of 299.74 g/mol, XLogP of 1.01, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N'-hydroxy-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzenecarboximidamide is sourced from PubChem (CID 76985022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).