2-[4-ethyl-5-(3-methyl-4-nitrophenyl)sulfanyl-1,2,4-triazol-3-yl]ethanamine

C13H17N5O2S — CID 86781939

IUPAC2-[4-ethyl-5-(3-methyl-4-nitrophenyl)sulfanyl-1,2,4-triazol-3-yl]ethanamine
SMILESCCn1c(CCN)nnc1Sc1ccc([N+](=O)[O-])c(C)c1
InChIInChI=1S/C13H17N5O2S/c1-3-17-12(6-7-14)15-16-13(17)21-10-4-5-11(18(19)20)9(2)8-10/h4-5,8H,3,6-7,14H2,1-2H3
InChIKeyVIAXPCVJKNGLOI-UHFFFAOYSA-N
MW307.38 g/mol
LogP2.17
Rot. Bonds6

About 2-[4-ethyl-5-(3-methyl-4-nitrophenyl)sulfanyl-1,2,4-triazol-3-yl]ethanamine

2-[4-ethyl-5-(3-methyl-4-nitrophenyl)sulfanyl-1,2,4-triazol-3-yl]ethanamine (PubChem CID 86781939) has the molecular formula C13H17N5O2S and a molecular weight of 307.38 g/mol. Its IUPAC name is 2-[4-ethyl-5-(3-methyl-4-nitrophenyl)sulfanyl-1,2,4-triazol-3-yl]ethanamine.

Molecular Properties

Compound Name2-[4-ethyl-5-(3-methyl-4-nitrophenyl)sulfanyl-1,2,4-triazol-3-yl]ethanamine
PubChem CID86781939
Molecular FormulaC13H17N5O2S
Molecular Weight307.38 g/mol
Exact Mass307.11
IUPAC Name2-[4-ethyl-5-(3-methyl-4-nitrophenyl)sulfanyl-1,2,4-triazol-3-yl]ethanamine
SMILESCCn1c(CCN)nnc1Sc1ccc([N+](=O)[O-])c(C)c1
InChIInChI=1S/C13H17N5O2S/c1-3-17-12(6-7-14)15-16-13(17)21-10-4-5-11(18(19)20)9(2)8-10/h4-5,8H,3,6-7,14H2,1-2H3
InChIKeyVIAXPCVJKNGLOI-UHFFFAOYSA-N
XLogP2.17
TPSA99.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.38
LogP ≤ 52.17
H-Bond Donors ≤ 51
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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Related Compounds

[4-ethyl-5-(3-methyl-4-nitrophenyl)-1,2,4-triazol-3-yl]methanamine
CID 112593605
3-(2-methylfuran-3-yl)-5-(3-methyl-4-nitrophenyl)sulfanyl-1,2,4-triazol-4-amine
CID 133443770
2-[4-ethyl-5-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)sulfanyl-1,2,4-triazol-3-yl]ethanamine
CID 133344909
[4-ethyl-5-[(2-methyl-3-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine
CID 63314297
[4-ethyl-5-(4-methyl-3-nitrophenyl)-1,2,4-triazol-3-yl]methanamine
CID 112593441
2-(5-methylsulfanyl-2-nitrophenyl)ethanamine
CID 121437285
5-(3,4-dimethylphenyl)sulfanyl-2-nitroaniline
CID 106752181
5-[[5-benzyl-4-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-2-nitrobenzonitrile
CID 44528587
[4-ethyl-5-[(2-fluoro-3-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine
CID 107349621
[4-ethyl-5-(5-fluoro-2-nitrophenyl)-1,2,4-triazol-3-yl]methanamine
CID 112593504
5-(1-methyltetrazol-5-yl)sulfanyl-2-nitroaniline
CID 106752169
2-(3-methyl-4-nitrophenyl)acetamide
CID 90937348

Frequently Asked Questions

What is the IUPAC name of 2-[4-ethyl-5-(3-methyl-4-nitrophenyl)sulfanyl-1,2,4-triazol-3-yl]ethanamine?
The IUPAC name of 2-[4-ethyl-5-(3-methyl-4-nitrophenyl)sulfanyl-1,2,4-triazol-3-yl]ethanamine (CID 86781939) is 2-[4-ethyl-5-(3-methyl-4-nitrophenyl)sulfanyl-1,2,4-triazol-3-yl]ethanamine.
What is the SMILES notation for 2-[4-ethyl-5-(3-methyl-4-nitrophenyl)sulfanyl-1,2,4-triazol-3-yl]ethanamine?
The canonical SMILES for 2-[4-ethyl-5-(3-methyl-4-nitrophenyl)sulfanyl-1,2,4-triazol-3-yl]ethanamine is CCn1c(CCN)nnc1Sc1ccc([N+](=O)[O-])c(C)c1.
What is the InChIKey of 2-[4-ethyl-5-(3-methyl-4-nitrophenyl)sulfanyl-1,2,4-triazol-3-yl]ethanamine?
The InChIKey is VIAXPCVJKNGLOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O2S/c1-3-17-12(6-7-14)15-16-13(17)21-10-4-5-11(18(19)20)9(2)8-10/h4-5,8H,3,6-7,14H2,1-2H3.
What are the key properties of 2-[4-ethyl-5-(3-methyl-4-nitrophenyl)sulfanyl-1,2,4-triazol-3-yl]ethanamine?
2-[4-ethyl-5-(3-methyl-4-nitrophenyl)sulfanyl-1,2,4-triazol-3-yl]ethanamine has a molecular weight of 307.38 g/mol, XLogP of 2.17, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-ethyl-5-(3-methyl-4-nitrophenyl)sulfanyl-1,2,4-triazol-3-yl]ethanamine is sourced from PubChem (CID 86781939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).