3-ethyl-5-(2-methoxy-4-nitrophenyl)sulfanyl-1,2,4-triazol-4-amine

C11H13N5O3S — CID 56772699

IUPAC3-ethyl-5-(2-methoxy-4-nitrophenyl)sulfanyl-1,2,4-triazol-4-amine
SMILESCCc1nnc(Sc2ccc([N+](=O)[O-])cc2OC)n1N
InChIInChI=1S/C11H13N5O3S/c1-3-10-13-14-11(15(10)12)20-9-5-4-7(16(17)18)6-8(9)19-2/h4-6H,3,12H2,1-2H3
InChIKeyGIPCDNSWRLDVAI-UHFFFAOYSA-N
MW295.32 g/mol
LogP1.62
Rot. Bonds5

About 3-ethyl-5-(2-methoxy-4-nitrophenyl)sulfanyl-1,2,4-triazol-4-amine

3-ethyl-5-(2-methoxy-4-nitrophenyl)sulfanyl-1,2,4-triazol-4-amine (PubChem CID 56772699) has the molecular formula C11H13N5O3S and a molecular weight of 295.32 g/mol. Its IUPAC name is 3-ethyl-5-(2-methoxy-4-nitrophenyl)sulfanyl-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-ethyl-5-(2-methoxy-4-nitrophenyl)sulfanyl-1,2,4-triazol-4-amine
PubChem CID56772699
Molecular FormulaC11H13N5O3S
Molecular Weight295.32 g/mol
Exact Mass295.07
IUPAC Name3-ethyl-5-(2-methoxy-4-nitrophenyl)sulfanyl-1,2,4-triazol-4-amine
SMILESCCc1nnc(Sc2ccc([N+](=O)[O-])cc2OC)n1N
InChIInChI=1S/C11H13N5O3S/c1-3-10-13-14-11(15(10)12)20-9-5-4-7(16(17)18)6-8(9)19-2/h4-6H,3,12H2,1-2H3
InChIKeyGIPCDNSWRLDVAI-UHFFFAOYSA-N
XLogP1.62
TPSA109.10 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.32
LogP ≤ 51.62
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-(2-methoxy-4-nitrophenyl)sulfanyl-1,2,4-triazol-4-amine
CID 56772697
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
2-methoxy-1-(4-methoxyphenyl)sulfanyl-4-nitrobenzene
CID 91878907
1-(2,2-diethoxyethylsulfanyl)-2-methoxy-4-nitrobenzene
CID 156566136
1-(4-chlorophenyl)sulfanyl-2-methoxy-4-nitrobenzene
CID 91876614
3-ethyl-5-[(6-methyl-5-nitro-2-pyridinyl)sulfanyl]-1,2,4-triazol-4-amine
CID 133369452
3-tert-butyl-5-(2-chloro-4-nitrophenyl)sulfanyl-1,2,4-triazol-4-amine
CID 133369659
2-(2-methoxy-4-nitrophenyl)sulfanylacetaldehyde
CID 56766555
[5-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanamine
CID 63315579
2-(2-methoxy-5-nitrophenoxy)ethanamine
CID 18980081
2-(2-methoxy-5-nitrophenoxy)acetamide
CID 7931860

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-5-(2-methoxy-4-nitrophenyl)sulfanyl-1,2,4-triazol-4-amine?
The IUPAC name of 3-ethyl-5-(2-methoxy-4-nitrophenyl)sulfanyl-1,2,4-triazol-4-amine (CID 56772699) is 3-ethyl-5-(2-methoxy-4-nitrophenyl)sulfanyl-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-ethyl-5-(2-methoxy-4-nitrophenyl)sulfanyl-1,2,4-triazol-4-amine?
The canonical SMILES for 3-ethyl-5-(2-methoxy-4-nitrophenyl)sulfanyl-1,2,4-triazol-4-amine is CCc1nnc(Sc2ccc([N+](=O)[O-])cc2OC)n1N.
What is the InChIKey of 3-ethyl-5-(2-methoxy-4-nitrophenyl)sulfanyl-1,2,4-triazol-4-amine?
The InChIKey is GIPCDNSWRLDVAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N5O3S/c1-3-10-13-14-11(15(10)12)20-9-5-4-7(16(17)18)6-8(9)19-2/h4-6H,3,12H2,1-2H3.
What are the key properties of 3-ethyl-5-(2-methoxy-4-nitrophenyl)sulfanyl-1,2,4-triazol-4-amine?
3-ethyl-5-(2-methoxy-4-nitrophenyl)sulfanyl-1,2,4-triazol-4-amine has a molecular weight of 295.32 g/mol, XLogP of 1.62, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-5-(2-methoxy-4-nitrophenyl)sulfanyl-1,2,4-triazol-4-amine is sourced from PubChem (CID 56772699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).