3-chloro-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N'-hydroxypyridine-4-carboximidamide

C11H11ClN6O2S — CID 136739865

IUPAC3-chloro-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N'-hydroxypyridine-4-carboximidamide
SMILESN/C(=N/O)c1ccnc(Sc2n[nH]c(=O)n2C2CC2)c1Cl
InChIInChI=1S/C11H11ClN6O2S/c12-7-6(8(13)17-20)3-4-14-9(7)21-11-16-15-10(19)18(11)5-1-2-5/h3-5,20H,1-2H2,(H2,13,17)(H,15,19)
InChIKeyVYRMOBSKZSMDGG-UHFFFAOYSA-N
MW326.77 g/mol
LogP1.20
Rot. Bonds4

About 3-chloro-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N'-hydroxypyridine-4-carboximidamide

3-chloro-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N'-hydroxypyridine-4-carboximidamide (PubChem CID 136739865) has the molecular formula C11H11ClN6O2S and a molecular weight of 326.77 g/mol. Its IUPAC name is 3-chloro-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N'-hydroxypyridine-4-carboximidamide.

Molecular Properties

Compound Name3-chloro-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N'-hydroxypyridine-4-carboximidamide
PubChem CID136739865
Molecular FormulaC11H11ClN6O2S
Molecular Weight326.77 g/mol
Exact Mass326.04
IUPAC Name3-chloro-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N'-hydroxypyridine-4-carboximidamide
SMILESN/C(=N/O)c1ccnc(Sc2n[nH]c(=O)n2C2CC2)c1Cl
InChIInChI=1S/C11H11ClN6O2S/c12-7-6(8(13)17-20)3-4-14-9(7)21-11-16-15-10(19)18(11)5-1-2-5/h3-5,20H,1-2H2,(H2,13,17)(H,15,19)
InChIKeyVYRMOBSKZSMDGG-UHFFFAOYSA-N
XLogP1.20
TPSA122.18 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.77
LogP ≤ 51.20
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'}

Analyze 3-chloro-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N'-hydroxypyridine-4-carboximidamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N'-hydroxypyridine-4-carboximidamide?
The IUPAC name of 3-chloro-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N'-hydroxypyridine-4-carboximidamide (CID 136739865) is 3-chloro-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N'-hydroxypyridine-4-carboximidamide.
What is the SMILES notation for 3-chloro-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N'-hydroxypyridine-4-carboximidamide?
The canonical SMILES for 3-chloro-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N'-hydroxypyridine-4-carboximidamide is N/C(=N/O)c1ccnc(Sc2n[nH]c(=O)n2C2CC2)c1Cl.
What is the InChIKey of 3-chloro-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N'-hydroxypyridine-4-carboximidamide?
The InChIKey is VYRMOBSKZSMDGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN6O2S/c12-7-6(8(13)17-20)3-4-14-9(7)21-11-16-15-10(19)18(11)5-1-2-5/h3-5,20H,1-2H2,(H2,13,17)(H,15,19).
What are the key properties of 3-chloro-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N'-hydroxypyridine-4-carboximidamide?
3-chloro-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N'-hydroxypyridine-4-carboximidamide has a molecular weight of 326.77 g/mol, XLogP of 1.20, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N'-hydroxypyridine-4-carboximidamide is sourced from PubChem (CID 136739865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).