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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Related Compounds

3-(furan-2-yl)-5-[(6-methyl-5-nitro-2-pyridinyl)sulfanyl]-1,2,4-triazol-4-amine
CID 133374365
[5-[(6-methyl-5-nitro-2-pyridinyl)sulfanyl]-4-propyl-1,2,4-triazol-3-yl]methanol
CID 133384683
3-(4-chloro-2-nitrophenyl)sulfanyl-5-ethyl-1,2,4-triazol-4-amine
CID 56772720
ethyl 4-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate
CID 56772747
3-ethyl-5-(2-methoxy-4-nitrophenyl)sulfanyl-1,2,4-triazol-4-amine
CID 56772699
methyl 2-methyl-3-[(6-methyl-5-nitro-2-pyridinyl)sulfanyl]propanoate
CID 80711867
6-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N'-hydroxy-3-nitropyridine-2-carboximidamide
CID 136890369
3-[(6-methyl-5-nitro-2-pyridinyl)sulfanyl]butan-2-ol
CID 103764768
2-[4-ethyl-5-(3-methyl-4-nitrophenyl)sulfanyl-1,2,4-triazol-3-yl]ethanamine
CID 86781939
3-(5-methyl-2-nitrophenyl)sulfanyl-5-(trifluoromethyl)-1,2,4-triazol-4-amine
CID 133369478
3-(4-fluoro-2-nitrophenyl)sulfanyl-5-methyl-1,2,4-triazol-4-amine
CID 47135967
4-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-diethyl-3-nitrobenzenesulfonamide
CID 24564618

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).