3-[(3-nitro-2-pyridinyl)sulfanyl]-1H-1,2,4-triazol-5-amine

C7H6N6O2S — CID 3485462

IUPAC3-[(3-nitro-2-pyridinyl)sulfanyl]-1H-1,2,4-triazol-5-amine
SMILESNc1nc(Sc2ncccc2[N+](=O)[O-])n[nH]1
InChIInChI=1S/C7H6N6O2S/c8-6-10-7(12-11-6)16-5-4(13(14)15)2-1-3-9-5/h1-3H,(H3,8,10,11,12)
InChIKeyCCPZMXJLTACKKZ-UHFFFAOYSA-N
MW238.23 g/mol
LogP0.84
Rot. Bonds3

About 3-[(3-nitro-2-pyridinyl)sulfanyl]-1H-1,2,4-triazol-5-amine

3-[(3-nitro-2-pyridinyl)sulfanyl]-1H-1,2,4-triazol-5-amine (PubChem CID 3485462) has the molecular formula C7H6N6O2S and a molecular weight of 238.23 g/mol. Its IUPAC name is 3-[(3-nitro-2-pyridinyl)sulfanyl]-1H-1,2,4-triazol-5-amine.

Molecular Properties

Compound Name3-[(3-nitro-2-pyridinyl)sulfanyl]-1H-1,2,4-triazol-5-amine
PubChem CID3485462
Molecular FormulaC7H6N6O2S
Molecular Weight238.23 g/mol
Exact Mass238.03
IUPAC Name3-[(3-nitro-2-pyridinyl)sulfanyl]-1H-1,2,4-triazol-5-amine
SMILESNc1nc(Sc2ncccc2[N+](=O)[O-])n[nH]1
InChIInChI=1S/C7H6N6O2S/c8-6-10-7(12-11-6)16-5-4(13(14)15)2-1-3-9-5/h1-3H,(H3,8,10,11,12)
InChIKeyCCPZMXJLTACKKZ-UHFFFAOYSA-N
XLogP0.84
TPSA123.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.23
LogP ≤ 50.84
H-Bond Donors ≤ 52
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-[(3-nitro-2-pyridinyl)sulfanyl]-1H-1,2,4-triazol-5-amine?
The IUPAC name of 3-[(3-nitro-2-pyridinyl)sulfanyl]-1H-1,2,4-triazol-5-amine (CID 3485462) is 3-[(3-nitro-2-pyridinyl)sulfanyl]-1H-1,2,4-triazol-5-amine.
What is the SMILES notation for 3-[(3-nitro-2-pyridinyl)sulfanyl]-1H-1,2,4-triazol-5-amine?
The canonical SMILES for 3-[(3-nitro-2-pyridinyl)sulfanyl]-1H-1,2,4-triazol-5-amine is Nc1nc(Sc2ncccc2[N+](=O)[O-])n[nH]1.
What is the InChIKey of 3-[(3-nitro-2-pyridinyl)sulfanyl]-1H-1,2,4-triazol-5-amine?
The InChIKey is CCPZMXJLTACKKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N6O2S/c8-6-10-7(12-11-6)16-5-4(13(14)15)2-1-3-9-5/h1-3H,(H3,8,10,11,12).
What are the key properties of 3-[(3-nitro-2-pyridinyl)sulfanyl]-1H-1,2,4-triazol-5-amine?
3-[(3-nitro-2-pyridinyl)sulfanyl]-1H-1,2,4-triazol-5-amine has a molecular weight of 238.23 g/mol, XLogP of 0.84, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-nitro-2-pyridinyl)sulfanyl]-1H-1,2,4-triazol-5-amine is sourced from PubChem (CID 3485462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).