4-methoxy-2-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]benzenecarboximidamide

C13H17N5O2S — CID 81299483

IUPAC4-methoxy-2-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(OC)cc1Sc1n[nH]c(=O)n1C(C)C
InChIInChI=1S/C13H17N5O2S/c1-7(2)18-12(19)16-17-13(18)21-10-6-8(20-3)4-5-9(10)11(14)15/h4-7H,1-3H3,(H3,14,15)(H,16,19)
InChIKeyFQZOCKHAJREHKB-UHFFFAOYSA-N
MW307.38 g/mol
LogP1.60
Rot. Bonds5

About 4-methoxy-2-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]benzenecarboximidamide

4-methoxy-2-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]benzenecarboximidamide (PubChem CID 81299483) has the molecular formula C13H17N5O2S and a molecular weight of 307.38 g/mol. Its IUPAC name is 4-methoxy-2-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]benzenecarboximidamide.

Molecular Properties

Compound Name4-methoxy-2-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]benzenecarboximidamide
PubChem CID81299483
Molecular FormulaC13H17N5O2S
Molecular Weight307.38 g/mol
Exact Mass307.11
IUPAC Name4-methoxy-2-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(OC)cc1Sc1n[nH]c(=O)n1C(C)C
InChIInChI=1S/C13H17N5O2S/c1-7(2)18-12(19)16-17-13(18)21-10-6-8(20-3)4-5-9(10)11(14)15/h4-7H,1-3H3,(H3,14,15)(H,16,19)
InChIKeyFQZOCKHAJREHKB-UHFFFAOYSA-N
XLogP1.60
TPSA109.78 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.38
LogP ≤ 51.60
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'}

Analyze 4-methoxy-2-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]benzenecarboximidamide 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 4-methoxy-2-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]benzenecarboximidamide?
The IUPAC name of 4-methoxy-2-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]benzenecarboximidamide (CID 81299483) is 4-methoxy-2-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]benzenecarboximidamide.
What is the SMILES notation for 4-methoxy-2-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]benzenecarboximidamide?
The canonical SMILES for 4-methoxy-2-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]benzenecarboximidamide is [H]/N=C(\N)c1ccc(OC)cc1Sc1n[nH]c(=O)n1C(C)C.
What is the InChIKey of 4-methoxy-2-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]benzenecarboximidamide?
The InChIKey is FQZOCKHAJREHKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O2S/c1-7(2)18-12(19)16-17-13(18)21-10-6-8(20-3)4-5-9(10)11(14)15/h4-7H,1-3H3,(H3,14,15)(H,16,19).
What are the key properties of 4-methoxy-2-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]benzenecarboximidamide?
4-methoxy-2-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]benzenecarboximidamide has a molecular weight of 307.38 g/mol, XLogP of 1.60, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]benzenecarboximidamide is sourced from PubChem (CID 81299483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).