2-nitro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)aniline

C13H15N5O2S — CID 80869993

IUPAC2-nitro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)aniline
SMILESNc1cccc(Sc2nnc3n2CCCCC3)c1[N+](=O)[O-]
InChIInChI=1S/C13H15N5O2S/c14-9-5-4-6-10(12(9)18(19)20)21-13-16-15-11-7-2-1-3-8-17(11)13/h4-6H,1-3,7-8,14H2
InChIKeyJKYXUPRPTDXCDS-UHFFFAOYSA-N
MW305.36 g/mol
LogP2.65
Rot. Bonds3

About 2-nitro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)aniline

2-nitro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)aniline (PubChem CID 80869993) has the molecular formula C13H15N5O2S and a molecular weight of 305.36 g/mol. Its IUPAC name is 2-nitro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)aniline.

Molecular Properties

Compound Name2-nitro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)aniline
PubChem CID80869993
Molecular FormulaC13H15N5O2S
Molecular Weight305.36 g/mol
Exact Mass305.09
IUPAC Name2-nitro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)aniline
SMILESNc1cccc(Sc2nnc3n2CCCCC3)c1[N+](=O)[O-]
InChIInChI=1S/C13H15N5O2S/c14-9-5-4-6-10(12(9)18(19)20)21-13-16-15-11-7-2-1-3-8-17(11)13/h4-6H,1-3,7-8,14H2
InChIKeyJKYXUPRPTDXCDS-UHFFFAOYSA-N
XLogP2.65
TPSA99.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.36
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-nitro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)aniline 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-nitro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)aniline?
The IUPAC name of 2-nitro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)aniline (CID 80869993) is 2-nitro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)aniline.
What is the SMILES notation for 2-nitro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)aniline?
The canonical SMILES for 2-nitro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)aniline is Nc1cccc(Sc2nnc3n2CCCCC3)c1[N+](=O)[O-].
What is the InChIKey of 2-nitro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)aniline?
The InChIKey is JKYXUPRPTDXCDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5O2S/c14-9-5-4-6-10(12(9)18(19)20)21-13-16-15-11-7-2-1-3-8-17(11)13/h4-6H,1-3,7-8,14H2.
What are the key properties of 2-nitro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)aniline?
2-nitro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)aniline has a molecular weight of 305.36 g/mol, XLogP of 2.65, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)aniline is sourced from PubChem (CID 80869993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).