2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N'-(2,4,6-trichlorophenyl)acetohydrazide

C10H9Cl3N6OS — CID 2420702

IUPAC2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N'-(2,4,6-trichlorophenyl)acetohydrazide
SMILESNc1nc(SCC(=O)NNc2c(Cl)cc(Cl)cc2Cl)n[nH]1
InChIInChI=1S/C10H9Cl3N6OS/c11-4-1-5(12)8(6(13)2-4)17-16-7(20)3-21-10-15-9(14)18-19-10/h1-2,17H,3H2,(H,16,20)(H3,14,15,18,19)
InChIKeyOWLKGRITIIBQHV-UHFFFAOYSA-N
MW367.65 g/mol
LogP2.58
Rot. Bonds5

About 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N'-(2,4,6-trichlorophenyl)acetohydrazide

2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N'-(2,4,6-trichlorophenyl)acetohydrazide (PubChem CID 2420702) has the molecular formula C10H9Cl3N6OS and a molecular weight of 367.65 g/mol. Its IUPAC name is 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N'-(2,4,6-trichlorophenyl)acetohydrazide.

Molecular Properties

Compound Name2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N'-(2,4,6-trichlorophenyl)acetohydrazide
PubChem CID2420702
Molecular FormulaC10H9Cl3N6OS
Molecular Weight367.65 g/mol
Exact Mass365.96
IUPAC Name2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N'-(2,4,6-trichlorophenyl)acetohydrazide
SMILESNc1nc(SCC(=O)NNc2c(Cl)cc(Cl)cc2Cl)n[nH]1
InChIInChI=1S/C10H9Cl3N6OS/c11-4-1-5(12)8(6(13)2-4)17-16-7(20)3-21-10-15-9(14)18-19-10/h1-2,17H,3H2,(H,16,20)(H3,14,15,18,19)
InChIKeyOWLKGRITIIBQHV-UHFFFAOYSA-N
XLogP2.58
TPSA108.72 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.65
LogP ≤ 52.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N'-(2,4,6-trichlorophenyl)acetohydrazide?
The IUPAC name of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N'-(2,4,6-trichlorophenyl)acetohydrazide (CID 2420702) is 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N'-(2,4,6-trichlorophenyl)acetohydrazide.
What is the SMILES notation for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N'-(2,4,6-trichlorophenyl)acetohydrazide?
The canonical SMILES for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N'-(2,4,6-trichlorophenyl)acetohydrazide is Nc1nc(SCC(=O)NNc2c(Cl)cc(Cl)cc2Cl)n[nH]1.
What is the InChIKey of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N'-(2,4,6-trichlorophenyl)acetohydrazide?
The InChIKey is OWLKGRITIIBQHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9Cl3N6OS/c11-4-1-5(12)8(6(13)2-4)17-16-7(20)3-21-10-15-9(14)18-19-10/h1-2,17H,3H2,(H,16,20)(H3,14,15,18,19).
What are the key properties of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N'-(2,4,6-trichlorophenyl)acetohydrazide?
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N'-(2,4,6-trichlorophenyl)acetohydrazide has a molecular weight of 367.65 g/mol, XLogP of 2.58, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N'-(2,4,6-trichlorophenyl)acetohydrazide is sourced from PubChem (CID 2420702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).