3-ethyl-5-[(6-methyl-5-nitro-2-pyridinyl)sulfanyl]-1,2,4-triazol-4-amine

C10H12N6O2S — CID 133369452

IUPAC3-ethyl-5-[(6-methyl-5-nitro-2-pyridinyl)sulfanyl]-1,2,4-triazol-4-amine
SMILESCCc1nnc(Sc2ccc([N+](=O)[O-])c(C)n2)n1N
InChIInChI=1S/C10H12N6O2S/c1-3-8-13-14-10(15(8)11)19-9-5-4-7(16(17)18)6(2)12-9/h4-5H,3,11H2,1-2H3
InChIKeyWIQNHFBBSBXHEU-UHFFFAOYSA-N
MW280.31 g/mol
LogP1.32
Rot. Bonds4

About 3-ethyl-5-[(6-methyl-5-nitro-2-pyridinyl)sulfanyl]-1,2,4-triazol-4-amine

3-ethyl-5-[(6-methyl-5-nitro-2-pyridinyl)sulfanyl]-1,2,4-triazol-4-amine (PubChem CID 133369452) has the molecular formula C10H12N6O2S and a molecular weight of 280.31 g/mol. Its IUPAC name is 3-ethyl-5-[(6-methyl-5-nitro-2-pyridinyl)sulfanyl]-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-ethyl-5-[(6-methyl-5-nitro-2-pyridinyl)sulfanyl]-1,2,4-triazol-4-amine
PubChem CID133369452
Molecular FormulaC10H12N6O2S
Molecular Weight280.31 g/mol
Exact Mass280.07
IUPAC Name3-ethyl-5-[(6-methyl-5-nitro-2-pyridinyl)sulfanyl]-1,2,4-triazol-4-amine
SMILESCCc1nnc(Sc2ccc([N+](=O)[O-])c(C)n2)n1N
InChIInChI=1S/C10H12N6O2S/c1-3-8-13-14-10(15(8)11)19-9-5-4-7(16(17)18)6(2)12-9/h4-5H,3,11H2,1-2H3
InChIKeyWIQNHFBBSBXHEU-UHFFFAOYSA-N
XLogP1.32
TPSA112.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.31
LogP ≤ 51.32
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-5-[(6-methyl-5-nitro-2-pyridinyl)sulfanyl]-1,2,4-triazol-4-amine?
The IUPAC name of 3-ethyl-5-[(6-methyl-5-nitro-2-pyridinyl)sulfanyl]-1,2,4-triazol-4-amine (CID 133369452) is 3-ethyl-5-[(6-methyl-5-nitro-2-pyridinyl)sulfanyl]-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-ethyl-5-[(6-methyl-5-nitro-2-pyridinyl)sulfanyl]-1,2,4-triazol-4-amine?
The canonical SMILES for 3-ethyl-5-[(6-methyl-5-nitro-2-pyridinyl)sulfanyl]-1,2,4-triazol-4-amine is CCc1nnc(Sc2ccc([N+](=O)[O-])c(C)n2)n1N.
What is the InChIKey of 3-ethyl-5-[(6-methyl-5-nitro-2-pyridinyl)sulfanyl]-1,2,4-triazol-4-amine?
The InChIKey is WIQNHFBBSBXHEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N6O2S/c1-3-8-13-14-10(15(8)11)19-9-5-4-7(16(17)18)6(2)12-9/h4-5H,3,11H2,1-2H3.
What are the key properties of 3-ethyl-5-[(6-methyl-5-nitro-2-pyridinyl)sulfanyl]-1,2,4-triazol-4-amine?
3-ethyl-5-[(6-methyl-5-nitro-2-pyridinyl)sulfanyl]-1,2,4-triazol-4-amine has a molecular weight of 280.31 g/mol, XLogP of 1.32, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-5-[(6-methyl-5-nitro-2-pyridinyl)sulfanyl]-1,2,4-triazol-4-amine is sourced from PubChem (CID 133369452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).