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

C9H9N5O2S — CID 732054

IUPAC3-[(4-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine
SMILESNc1nc(SCc2ccc([N+](=O)[O-])cc2)n[nH]1
InChIInChI=1S/C9H9N5O2S/c10-8-11-9(13-12-8)17-5-6-1-3-7(4-2-6)14(15)16/h1-4H,5H2,(H3,10,11,12,13)
InChIKeyDEJVQZGMBZKGIR-UHFFFAOYSA-N
MW251.27 g/mol
LogP1.59
Rot. Bonds4

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

3-[(4-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine (PubChem CID 732054) has the molecular formula C9H9N5O2S and a molecular weight of 251.27 g/mol. Its IUPAC name is 3-[(4-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine.

Molecular Properties

Compound Name3-[(4-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine
PubChem CID732054
Molecular FormulaC9H9N5O2S
Molecular Weight251.27 g/mol
Exact Mass251.05
IUPAC Name3-[(4-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine
SMILESNc1nc(SCc2ccc([N+](=O)[O-])cc2)n[nH]1
InChIInChI=1S/C9H9N5O2S/c10-8-11-9(13-12-8)17-5-6-1-3-7(4-2-6)14(15)16/h1-4H,5H2,(H3,10,11,12,13)
InChIKeyDEJVQZGMBZKGIR-UHFFFAOYSA-N
XLogP1.59
TPSA110.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.27
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Related Compounds

5-(((4-Nitrophenyl)methyl)sulfonyl)-1H-1,2,4-triazole
CID 1422361
3-butyl-5-[(4-nitrobenzyl)sulfanyl]-4H-1,2,4-triazole
CID 2979457
3-ethyl-5-[(4-nitrobenzyl)thio]-4H-1,2,4-triazole
CID 735678
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(4-nitrophenyl)ethanone
CID 1644311
3-methyl-5-[(4-nitrobenzyl)thio]-4H-1,2,4-triazole
CID 735667
3-[(3-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine
CID 1954860
3-[(4-Nitrobenzyl)sulfanyl]-4H-1,2,4-triazole
CID 616816
5-{[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl}-1H-1,2,4-triazol-3-amine
CID 3806117
3-(2-Fluoro-6-nitro-benzylsulfanyl)-4H-[1,2,4]triazole
CID 5273661
1-Methyl-5-(4-nitro-benzylsulfanyl)-1H-tetrazole
CID 861458
3-(3-Nitro-benzylsulfanyl)-4H-[1,2,4]triazole
CID 5273656
3-(2-Nitro-benzylsulfanyl)-4H-[1,2,4]triazole
CID 5273657

Frequently Asked Questions

What is the IUPAC name of 3-[(4-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine?
The IUPAC name of 3-[(4-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine (CID 732054) is 3-[(4-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine.
What is the SMILES notation for 3-[(4-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine?
The canonical SMILES for 3-[(4-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine is Nc1nc(SCc2ccc([N+](=O)[O-])cc2)n[nH]1.
What is the InChIKey of 3-[(4-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine?
The InChIKey is DEJVQZGMBZKGIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N5O2S/c10-8-11-9(13-12-8)17-5-6-1-3-7(4-2-6)14(15)16/h1-4H,5H2,(H3,10,11,12,13).
What are the key properties of 3-[(4-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine?
3-[(4-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine has a molecular weight of 251.27 g/mol, XLogP of 1.59, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine is sourced from PubChem (CID 732054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).