2-chloro-6-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N'-hydroxybenzenecarboximidamide

C12H12ClN5O2S — CID 76975714

IUPAC2-chloro-6-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N'-hydroxybenzenecarboximidamide
SMILESNC(=NO)c1c(Cl)cccc1Sc1n[nH]c(=O)n1C1CC1
InChIInChI=1S/C12H12ClN5O2S/c13-7-2-1-3-8(9(7)10(14)17-20)21-12-16-15-11(19)18(12)6-4-5-6/h1-3,6,20H,4-5H2,(H2,14,17)(H,15,19)
InChIKeyUIKJJOAXRVAIEB-UHFFFAOYSA-N
MW325.78 g/mol
LogP1.81
Rot. Bonds4

About 2-chloro-6-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N'-hydroxybenzenecarboximidamide

2-chloro-6-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N'-hydroxybenzenecarboximidamide (PubChem CID 76975714) has the molecular formula C12H12ClN5O2S and a molecular weight of 325.78 g/mol. Its IUPAC name is 2-chloro-6-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N'-hydroxybenzenecarboximidamide.

Molecular Properties

Compound Name2-chloro-6-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N'-hydroxybenzenecarboximidamide
PubChem CID76975714
Molecular FormulaC12H12ClN5O2S
Molecular Weight325.78 g/mol
Exact Mass325.04
IUPAC Name2-chloro-6-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N'-hydroxybenzenecarboximidamide
SMILESNC(=NO)c1c(Cl)cccc1Sc1n[nH]c(=O)n1C1CC1
InChIInChI=1S/C12H12ClN5O2S/c13-7-2-1-3-8(9(7)10(14)17-20)21-12-16-15-11(19)18(12)6-4-5-6/h1-3,6,20H,4-5H2,(H2,14,17)(H,15,19)
InChIKeyUIKJJOAXRVAIEB-UHFFFAOYSA-N
XLogP1.81
TPSA109.29 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.78
LogP ≤ 51.81
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'}

Analyze 2-chloro-6-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N'-hydroxybenzenecarboximidamide 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 2-chloro-6-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N'-hydroxybenzenecarboximidamide?
The IUPAC name of 2-chloro-6-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N'-hydroxybenzenecarboximidamide (CID 76975714) is 2-chloro-6-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N'-hydroxybenzenecarboximidamide.
What is the SMILES notation for 2-chloro-6-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N'-hydroxybenzenecarboximidamide?
The canonical SMILES for 2-chloro-6-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N'-hydroxybenzenecarboximidamide is NC(=NO)c1c(Cl)cccc1Sc1n[nH]c(=O)n1C1CC1.
What is the InChIKey of 2-chloro-6-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N'-hydroxybenzenecarboximidamide?
The InChIKey is UIKJJOAXRVAIEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN5O2S/c13-7-2-1-3-8(9(7)10(14)17-20)21-12-16-15-11(19)18(12)6-4-5-6/h1-3,6,20H,4-5H2,(H2,14,17)(H,15,19).
What are the key properties of 2-chloro-6-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N'-hydroxybenzenecarboximidamide?
2-chloro-6-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N'-hydroxybenzenecarboximidamide has a molecular weight of 325.78 g/mol, XLogP of 1.81, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N'-hydroxybenzenecarboximidamide is sourced from PubChem (CID 76975714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).