1-[2-(4-nitrophenyl)sulfanylethyl]triazole-4-carbohydrazide

C11H12N6O3S — CID 63581959

IUPAC1-[2-(4-nitrophenyl)sulfanylethyl]triazole-4-carbohydrazide
SMILESNNC(=O)c1cn(CCSc2ccc([N+](=O)[O-])cc2)nn1
InChIInChI=1S/C11H12N6O3S/c12-13-11(18)10-7-16(15-14-10)5-6-21-9-3-1-8(2-4-9)17(19)20/h1-4,7H,5-6,12H2,(H,13,18)
InChIKeyGXKBOTCNQXYMNA-UHFFFAOYSA-N
MW308.32 g/mol
LogP0.58
Rot. Bonds6

About 1-[2-(4-nitrophenyl)sulfanylethyl]triazole-4-carbohydrazide

1-[2-(4-nitrophenyl)sulfanylethyl]triazole-4-carbohydrazide (PubChem CID 63581959) has the molecular formula C11H12N6O3S and a molecular weight of 308.32 g/mol. Its IUPAC name is 1-[2-(4-nitrophenyl)sulfanylethyl]triazole-4-carbohydrazide.

Molecular Properties

Compound Name1-[2-(4-nitrophenyl)sulfanylethyl]triazole-4-carbohydrazide
PubChem CID63581959
Molecular FormulaC11H12N6O3S
Molecular Weight308.32 g/mol
Exact Mass308.07
IUPAC Name1-[2-(4-nitrophenyl)sulfanylethyl]triazole-4-carbohydrazide
SMILESNNC(=O)c1cn(CCSc2ccc([N+](=O)[O-])cc2)nn1
InChIInChI=1S/C11H12N6O3S/c12-13-11(18)10-7-16(15-14-10)5-6-21-9-3-1-8(2-4-9)17(19)20/h1-4,7H,5-6,12H2,(H,13,18)
InChIKeyGXKBOTCNQXYMNA-UHFFFAOYSA-N
XLogP0.58
TPSA128.97 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.32
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[2-(5-nitro-2-oxopyrimidin-1-yl)ethyl]triazole-4-carbohydrazide
CID 104697400
1-(2-thiophen-2-ylsulfanylethyl)triazole-4-carbohydrazide
CID 63581173
1-[2-(2-amino-5-chlorophenyl)sulfanylethyl]triazole-4-carbohydrazide
CID 79528117
1-[2-(3-nitro-1,2,4-triazol-1-yl)ethyl]triazole-4-carbohydrazide
CID 63578868
1-[2-(1-methylimidazol-2-yl)sulfanylethyl]triazole-4-carbohydrazide
CID 63581139
1-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]triazole-4-carbohydrazide
CID 63582067
6-[(4-nitrophenyl)sulfanylmethyl]pyridine-2-carbohydrazide
CID 106909631
1-[2-(3-aminobutylsulfanyl)ethyl]triazole-4-carbohydrazide
CID 66234837
1-[2-(3-hydroxybutan-2-ylsulfanyl)ethyl]triazole-4-carbohydrazide
CID 107772080
1-[2-(4-tert-butylphenyl)sulfanylethyl]triazole-4-carboxylic acid
CID 43330707
1-(2-cyclohexylsulfanylethyl)triazole-4-carbohydrazide
CID 63580319
1-[2-(3-amino-2-methylpropyl)sulfanylethyl]triazole-4-carbohydrazide
CID 66224490

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-nitrophenyl)sulfanylethyl]triazole-4-carbohydrazide?
The IUPAC name of 1-[2-(4-nitrophenyl)sulfanylethyl]triazole-4-carbohydrazide (CID 63581959) is 1-[2-(4-nitrophenyl)sulfanylethyl]triazole-4-carbohydrazide.
What is the SMILES notation for 1-[2-(4-nitrophenyl)sulfanylethyl]triazole-4-carbohydrazide?
The canonical SMILES for 1-[2-(4-nitrophenyl)sulfanylethyl]triazole-4-carbohydrazide is NNC(=O)c1cn(CCSc2ccc([N+](=O)[O-])cc2)nn1.
What is the InChIKey of 1-[2-(4-nitrophenyl)sulfanylethyl]triazole-4-carbohydrazide?
The InChIKey is GXKBOTCNQXYMNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N6O3S/c12-13-11(18)10-7-16(15-14-10)5-6-21-9-3-1-8(2-4-9)17(19)20/h1-4,7H,5-6,12H2,(H,13,18).
What are the key properties of 1-[2-(4-nitrophenyl)sulfanylethyl]triazole-4-carbohydrazide?
1-[2-(4-nitrophenyl)sulfanylethyl]triazole-4-carbohydrazide has a molecular weight of 308.32 g/mol, XLogP of 0.58, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-nitrophenyl)sulfanylethyl]triazole-4-carbohydrazide is sourced from PubChem (CID 63581959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).