3-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-amine

C11H13N5O3S — CID 799698

IUPAC3-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-amine
SMILESCOc1ccc(CSc2nnc(C)n2N)cc1[N+](=O)[O-]
InChIInChI=1S/C11H13N5O3S/c1-7-13-14-11(15(7)12)20-6-8-3-4-10(19-2)9(5-8)16(17)18/h3-5H,6,12H2,1-2H3
InChIKeyDJTFNDWOTKSPON-UHFFFAOYSA-N
MW295.32 g/mol
LogP1.51
Rot. Bonds5

About 3-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-amine

3-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-amine (PubChem CID 799698) has the molecular formula C11H13N5O3S and a molecular weight of 295.32 g/mol. Its IUPAC name is 3-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-amine
PubChem CID799698
Molecular FormulaC11H13N5O3S
Molecular Weight295.32 g/mol
Exact Mass295.07
IUPAC Name3-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-amine
SMILESCOc1ccc(CSc2nnc(C)n2N)cc1[N+](=O)[O-]
InChIInChI=1S/C11H13N5O3S/c1-7-13-14-11(15(7)12)20-6-8-3-4-10(19-2)9(5-8)16(17)18/h3-5H,6,12H2,1-2H3
InChIKeyDJTFNDWOTKSPON-UHFFFAOYSA-N
XLogP1.51
TPSA109.10 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.32
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-amine 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-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-amine?
The IUPAC name of 3-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-amine (CID 799698) is 3-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-amine?
The canonical SMILES for 3-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-amine is COc1ccc(CSc2nnc(C)n2N)cc1[N+](=O)[O-].
What is the InChIKey of 3-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-amine?
The InChIKey is DJTFNDWOTKSPON-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N5O3S/c1-7-13-14-11(15(7)12)20-6-8-3-4-10(19-2)9(5-8)16(17)18/h3-5H,6,12H2,1-2H3.
What are the key properties of 3-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-amine?
3-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-amine has a molecular weight of 295.32 g/mol, XLogP of 1.51, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-amine is sourced from PubChem (CID 799698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).