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

C9H9N5O2S — CID 3297388

IUPAC3-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-4-amine
SMILESNn1cnnc1SCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C9H9N5O2S/c10-13-6-11-12-9(13)17-5-7-1-3-8(4-2-7)14(15)16/h1-4,6H,5,10H2
InChIKeyGMVQLRCDQFDJIR-UHFFFAOYSA-N
MW251.27 g/mol
LogP1.19
Rot. Bonds4

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

3-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-4-amine (PubChem CID 3297388) has the molecular formula C9H9N5O2S and a molecular weight of 251.27 g/mol. Its IUPAC name is 3-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-4-amine
PubChem CID3297388
Molecular FormulaC9H9N5O2S
Molecular Weight251.27 g/mol
Exact Mass251.05
IUPAC Name3-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-4-amine
SMILESNn1cnnc1SCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C9H9N5O2S/c10-13-6-11-12-9(13)17-5-7-1-3-8(4-2-7)14(15)16/h1-4,6H,5,10H2
InChIKeyGMVQLRCDQFDJIR-UHFFFAOYSA-N
XLogP1.19
TPSA99.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.27
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-4-amine?
The IUPAC name of 3-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-4-amine (CID 3297388) is 3-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-4-amine?
The canonical SMILES for 3-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-4-amine is Nn1cnnc1SCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-4-amine?
The InChIKey is GMVQLRCDQFDJIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N5O2S/c10-13-6-11-12-9(13)17-5-7-1-3-8(4-2-7)14(15)16/h1-4,6H,5,10H2.
What are the key properties of 3-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-4-amine?
3-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-4-amine has a molecular weight of 251.27 g/mol, XLogP of 1.19, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-4-amine is sourced from PubChem (CID 3297388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).