2-[(S)-(1-methylpyrazol-4-yl)-(4-methyl-1,2,4-triazol-3-yl)methyl]quinoxalin-6-amine

C16H16N8 — CID 153425213

IUPAC2-[(S)-(1-methylpyrazol-4-yl)-(4-methyl-1,2,4-triazol-3-yl)methyl]quinoxalin-6-amine
SMILESCn1cc([C@@H](c2cnc3cc(N)ccc3n2)c2nncn2C)cn1
InChIInChI=1S/C16H16N8/c1-23-9-19-22-16(23)15(10-6-20-24(2)8-10)14-7-18-13-5-11(17)3-4-12(13)21-14/h3-9,15H,17H2,1-2H3/t15-/m0/s1
InChIKeyMTGVUFPIRMIVEC-HNNXBMFYSA-N
MW320.36 g/mol
LogP1.25
Rot. Bonds3

About 2-[(S)-(1-methylpyrazol-4-yl)-(4-methyl-1,2,4-triazol-3-yl)methyl]quinoxalin-6-amine

2-[(S)-(1-methylpyrazol-4-yl)-(4-methyl-1,2,4-triazol-3-yl)methyl]quinoxalin-6-amine (PubChem CID 153425213) has the molecular formula C16H16N8 and a molecular weight of 320.36 g/mol. Its IUPAC name is 2-[(S)-(1-methylpyrazol-4-yl)-(4-methyl-1,2,4-triazol-3-yl)methyl]quinoxalin-6-amine.

Molecular Properties

Compound Name2-[(S)-(1-methylpyrazol-4-yl)-(4-methyl-1,2,4-triazol-3-yl)methyl]quinoxalin-6-amine
PubChem CID153425213
Molecular FormulaC16H16N8
Molecular Weight320.36 g/mol
Exact Mass320.15
IUPAC Name2-[(S)-(1-methylpyrazol-4-yl)-(4-methyl-1,2,4-triazol-3-yl)methyl]quinoxalin-6-amine
SMILESCn1cc([C@@H](c2cnc3cc(N)ccc3n2)c2nncn2C)cn1
InChIInChI=1S/C16H16N8/c1-23-9-19-22-16(23)15(10-6-20-24(2)8-10)14-7-18-13-5-11(17)3-4-12(13)21-14/h3-9,15H,17H2,1-2H3/t15-/m0/s1
InChIKeyMTGVUFPIRMIVEC-HNNXBMFYSA-N
XLogP1.25
TPSA100.33 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.36
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(S)-(1-methylpyrazol-4-yl)-(4-methyl-1,2,4-triazol-3-yl)methyl]quinoxalin-6-amine?
The IUPAC name of 2-[(S)-(1-methylpyrazol-4-yl)-(4-methyl-1,2,4-triazol-3-yl)methyl]quinoxalin-6-amine (CID 153425213) is 2-[(S)-(1-methylpyrazol-4-yl)-(4-methyl-1,2,4-triazol-3-yl)methyl]quinoxalin-6-amine.
What is the SMILES notation for 2-[(S)-(1-methylpyrazol-4-yl)-(4-methyl-1,2,4-triazol-3-yl)methyl]quinoxalin-6-amine?
The canonical SMILES for 2-[(S)-(1-methylpyrazol-4-yl)-(4-methyl-1,2,4-triazol-3-yl)methyl]quinoxalin-6-amine is Cn1cc([C@@H](c2cnc3cc(N)ccc3n2)c2nncn2C)cn1.
What is the InChIKey of 2-[(S)-(1-methylpyrazol-4-yl)-(4-methyl-1,2,4-triazol-3-yl)methyl]quinoxalin-6-amine?
The InChIKey is MTGVUFPIRMIVEC-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H16N8/c1-23-9-19-22-16(23)15(10-6-20-24(2)8-10)14-7-18-13-5-11(17)3-4-12(13)21-14/h3-9,15H,17H2,1-2H3/t15-/m0/s1.
What are the key properties of 2-[(S)-(1-methylpyrazol-4-yl)-(4-methyl-1,2,4-triazol-3-yl)methyl]quinoxalin-6-amine?
2-[(S)-(1-methylpyrazol-4-yl)-(4-methyl-1,2,4-triazol-3-yl)methyl]quinoxalin-6-amine has a molecular weight of 320.36 g/mol, XLogP of 1.25, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(S)-(1-methylpyrazol-4-yl)-(4-methyl-1,2,4-triazol-3-yl)methyl]quinoxalin-6-amine is sourced from PubChem (CID 153425213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).