1-[2-(2-amino-5-chlorophenyl)sulfanylethyl]triazole-4-carbohydrazide

C11H13ClN6OS — CID 79528117

IUPAC1-[2-(2-amino-5-chlorophenyl)sulfanylethyl]triazole-4-carbohydrazide
SMILESNNC(=O)c1cn(CCSc2cc(Cl)ccc2N)nn1
InChIInChI=1S/C11H13ClN6OS/c12-7-1-2-8(13)10(5-7)20-4-3-18-6-9(16-17-18)11(19)15-14/h1-2,5-6H,3-4,13-14H2,(H,15,19)
InChIKeyTWXKHTUTNMYLOM-UHFFFAOYSA-N
MW312.79 g/mol
LogP0.91
Rot. Bonds5

About 1-[2-(2-amino-5-chlorophenyl)sulfanylethyl]triazole-4-carbohydrazide

1-[2-(2-amino-5-chlorophenyl)sulfanylethyl]triazole-4-carbohydrazide (PubChem CID 79528117) has the molecular formula C11H13ClN6OS and a molecular weight of 312.79 g/mol. Its IUPAC name is 1-[2-(2-amino-5-chlorophenyl)sulfanylethyl]triazole-4-carbohydrazide.

Molecular Properties

Compound Name1-[2-(2-amino-5-chlorophenyl)sulfanylethyl]triazole-4-carbohydrazide
PubChem CID79528117
Molecular FormulaC11H13ClN6OS
Molecular Weight312.79 g/mol
Exact Mass312.06
IUPAC Name1-[2-(2-amino-5-chlorophenyl)sulfanylethyl]triazole-4-carbohydrazide
SMILESNNC(=O)c1cn(CCSc2cc(Cl)ccc2N)nn1
InChIInChI=1S/C11H13ClN6OS/c12-7-1-2-8(13)10(5-7)20-4-3-18-6-9(16-17-18)11(19)15-14/h1-2,5-6H,3-4,13-14H2,(H,15,19)
InChIKeyTWXKHTUTNMYLOM-UHFFFAOYSA-N
XLogP0.91
TPSA111.85 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.79
LogP ≤ 50.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(2-amino-5-fluorophenyl)sulfanylethyl]triazole-4-carboxylic acid
CID 79148763
1-[2-(2-aminophenyl)sulfanylethyl]triazole-4-carboxylic acid
CID 61317412
1-[2-(4-nitrophenyl)sulfanylethyl]triazole-4-carbohydrazide
CID 63581959
1-(2-thiophen-2-ylsulfanylethyl)triazole-4-carbohydrazide
CID 63581173
1-[2-(4-amino-2-chlorophenyl)sulfanylethyl]triazole-4-carboxylic acid
CID 61319665
1-[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]triazole-4-carbohydrazide
CID 96563684
1-[2-(3-aminobutylsulfanyl)ethyl]triazole-4-carbohydrazide
CID 66234837
1-[2-(3-hydroxybutan-2-ylsulfanyl)ethyl]triazole-4-carbohydrazide
CID 107772080
1-[2-(3-chloro-4-fluorophenoxy)ethyl]triazole-4-carbohydrazide
CID 63576753
5-(2-amino-5-chlorophenyl)sulfanylpentanehydrazide
CID 79527950
1-[2-(4-amino-3-fluorophenyl)sulfanylethyl]triazole-4-carboxylic acid
CID 79141182
1-[2-(2-methoxyethylsulfanyl)ethyl]triazole-4-carbohydrazide
CID 63580485

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-amino-5-chlorophenyl)sulfanylethyl]triazole-4-carbohydrazide?
The IUPAC name of 1-[2-(2-amino-5-chlorophenyl)sulfanylethyl]triazole-4-carbohydrazide (CID 79528117) is 1-[2-(2-amino-5-chlorophenyl)sulfanylethyl]triazole-4-carbohydrazide.
What is the SMILES notation for 1-[2-(2-amino-5-chlorophenyl)sulfanylethyl]triazole-4-carbohydrazide?
The canonical SMILES for 1-[2-(2-amino-5-chlorophenyl)sulfanylethyl]triazole-4-carbohydrazide is NNC(=O)c1cn(CCSc2cc(Cl)ccc2N)nn1.
What is the InChIKey of 1-[2-(2-amino-5-chlorophenyl)sulfanylethyl]triazole-4-carbohydrazide?
The InChIKey is TWXKHTUTNMYLOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN6OS/c12-7-1-2-8(13)10(5-7)20-4-3-18-6-9(16-17-18)11(19)15-14/h1-2,5-6H,3-4,13-14H2,(H,15,19).
What are the key properties of 1-[2-(2-amino-5-chlorophenyl)sulfanylethyl]triazole-4-carbohydrazide?
1-[2-(2-amino-5-chlorophenyl)sulfanylethyl]triazole-4-carbohydrazide has a molecular weight of 312.79 g/mol, XLogP of 0.91, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-amino-5-chlorophenyl)sulfanylethyl]triazole-4-carbohydrazide is sourced from PubChem (CID 79528117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).