3-amino-5-chloropyridine-2-carbohydrazide;4-chloro-5-(trifluoromethyl)cyclohepta-2,4,6-triene-1-thiol;methanol

C15H17Cl2F3N4O2S — CID 143610173

IUPAC3-amino-5-chloropyridine-2-carbohydrazide;4-chloro-5-(trifluoromethyl)cyclohepta-2,4,6-triene-1-thiol;methanol
SMILESCO.FC(F)(F)C1=C(Cl)C=CC(S)C=C1.NNC(=O)c1ncc(Cl)cc1N
InChIInChI=1S/C8H6ClF3S.C6H7ClN4O.CH4O/c9-7-4-2-5(13)1-3-6(7)8(10,11)12;7-3-1-4(8)5(10-2-3)6(12)11-9;1-2/h1-5,13H;1-2H,8-9H2,(H,11,12);2H,1H3
InChIKeyLKLLYJKLVFURNL-UHFFFAOYSA-N
MW445.29 g/mol
LogP3.00
Rot. Bonds1

About 3-amino-5-chloropyridine-2-carbohydrazide;4-chloro-5-(trifluoromethyl)cyclohepta-2,4,6-triene-1-thiol;methanol

3-amino-5-chloropyridine-2-carbohydrazide;4-chloro-5-(trifluoromethyl)cyclohepta-2,4,6-triene-1-thiol;methanol (PubChem CID 143610173) has the molecular formula C15H17Cl2F3N4O2S and a molecular weight of 445.29 g/mol. Its IUPAC name is 3-amino-5-chloropyridine-2-carbohydrazide;4-chloro-5-(trifluoromethyl)cyclohepta-2,4,6-triene-1-thiol;methanol.

Molecular Properties

Compound Name3-amino-5-chloropyridine-2-carbohydrazide;4-chloro-5-(trifluoromethyl)cyclohepta-2,4,6-triene-1-thiol;methanol
PubChem CID143610173
Molecular FormulaC15H17Cl2F3N4O2S
Molecular Weight445.29 g/mol
Exact Mass444.04
IUPAC Name3-amino-5-chloropyridine-2-carbohydrazide;4-chloro-5-(trifluoromethyl)cyclohepta-2,4,6-triene-1-thiol;methanol
SMILESCO.FC(F)(F)C1=C(Cl)C=CC(S)C=C1.NNC(=O)c1ncc(Cl)cc1N
InChIInChI=1S/C8H6ClF3S.C6H7ClN4O.CH4O/c9-7-4-2-5(13)1-3-6(7)8(10,11)12;7-3-1-4(8)5(10-2-3)6(12)11-9;1-2/h1-5,13H;1-2H,8-9H2,(H,11,12);2H,1H3
InChIKeyLKLLYJKLVFURNL-UHFFFAOYSA-N
XLogP3.00
TPSA114.26 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.29
LogP ≤ 53.00
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-5-chloropyridine-2-carbohydrazide;4-chloro-5-(trifluoromethyl)cyclohepta-2,4,6-triene-1-thiol;methanol?
The IUPAC name of 3-amino-5-chloropyridine-2-carbohydrazide;4-chloro-5-(trifluoromethyl)cyclohepta-2,4,6-triene-1-thiol;methanol (CID 143610173) is 3-amino-5-chloropyridine-2-carbohydrazide;4-chloro-5-(trifluoromethyl)cyclohepta-2,4,6-triene-1-thiol;methanol.
What is the SMILES notation for 3-amino-5-chloropyridine-2-carbohydrazide;4-chloro-5-(trifluoromethyl)cyclohepta-2,4,6-triene-1-thiol;methanol?
The canonical SMILES for 3-amino-5-chloropyridine-2-carbohydrazide;4-chloro-5-(trifluoromethyl)cyclohepta-2,4,6-triene-1-thiol;methanol is CO.FC(F)(F)C1=C(Cl)C=CC(S)C=C1.NNC(=O)c1ncc(Cl)cc1N.
What is the InChIKey of 3-amino-5-chloropyridine-2-carbohydrazide;4-chloro-5-(trifluoromethyl)cyclohepta-2,4,6-triene-1-thiol;methanol?
The InChIKey is LKLLYJKLVFURNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClF3S.C6H7ClN4O.CH4O/c9-7-4-2-5(13)1-3-6(7)8(10,11)12;7-3-1-4(8)5(10-2-3)6(12)11-9;1-2/h1-5,13H;1-2H,8-9H2,(H,11,12);2H,1H3.
What are the key properties of 3-amino-5-chloropyridine-2-carbohydrazide;4-chloro-5-(trifluoromethyl)cyclohepta-2,4,6-triene-1-thiol;methanol?
3-amino-5-chloropyridine-2-carbohydrazide;4-chloro-5-(trifluoromethyl)cyclohepta-2,4,6-triene-1-thiol;methanol has a molecular weight of 445.29 g/mol, XLogP of 3.00, 1 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-chloropyridine-2-carbohydrazide;4-chloro-5-(trifluoromethyl)cyclohepta-2,4,6-triene-1-thiol;methanol is sourced from PubChem (CID 143610173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).