1-[(2-hydrazinyl-1,3-thiazol-5-yl)methyl]-4-(trifluoromethyl)azepan-4-ol

C11H17F3N4OS — CID 112737795

IUPAC1-[(2-hydrazinyl-1,3-thiazol-5-yl)methyl]-4-(trifluoromethyl)azepan-4-ol
SMILESNNc1ncc(CN2CCCC(O)(C(F)(F)F)CC2)s1
InChIInChI=1S/C11H17F3N4OS/c12-11(13,14)10(19)2-1-4-18(5-3-10)7-8-6-16-9(17-15)20-8/h6,19H,1-5,7,15H2,(H,16,17)
InChIKeyVJGVHORKPONENP-UHFFFAOYSA-N
MW310.35 g/mol
LogP1.71
Rot. Bonds3

About 1-[(2-hydrazinyl-1,3-thiazol-5-yl)methyl]-4-(trifluoromethyl)azepan-4-ol

1-[(2-hydrazinyl-1,3-thiazol-5-yl)methyl]-4-(trifluoromethyl)azepan-4-ol (PubChem CID 112737795) has the molecular formula C11H17F3N4OS and a molecular weight of 310.35 g/mol. Its IUPAC name is 1-[(2-hydrazinyl-1,3-thiazol-5-yl)methyl]-4-(trifluoromethyl)azepan-4-ol.

Molecular Properties

Compound Name1-[(2-hydrazinyl-1,3-thiazol-5-yl)methyl]-4-(trifluoromethyl)azepan-4-ol
PubChem CID112737795
Molecular FormulaC11H17F3N4OS
Molecular Weight310.35 g/mol
Exact Mass310.11
IUPAC Name1-[(2-hydrazinyl-1,3-thiazol-5-yl)methyl]-4-(trifluoromethyl)azepan-4-ol
SMILESNNc1ncc(CN2CCCC(O)(C(F)(F)F)CC2)s1
InChIInChI=1S/C11H17F3N4OS/c12-11(13,14)10(19)2-1-4-18(5-3-10)7-8-6-16-9(17-15)20-8/h6,19H,1-5,7,15H2,(H,16,17)
InChIKeyVJGVHORKPONENP-UHFFFAOYSA-N
XLogP1.71
TPSA74.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-hydrazinyl-1,3-thiazol-5-yl)methyl]-4-(trifluoromethyl)azepan-4-ol?
The IUPAC name of 1-[(2-hydrazinyl-1,3-thiazol-5-yl)methyl]-4-(trifluoromethyl)azepan-4-ol (CID 112737795) is 1-[(2-hydrazinyl-1,3-thiazol-5-yl)methyl]-4-(trifluoromethyl)azepan-4-ol.
What is the SMILES notation for 1-[(2-hydrazinyl-1,3-thiazol-5-yl)methyl]-4-(trifluoromethyl)azepan-4-ol?
The canonical SMILES for 1-[(2-hydrazinyl-1,3-thiazol-5-yl)methyl]-4-(trifluoromethyl)azepan-4-ol is NNc1ncc(CN2CCCC(O)(C(F)(F)F)CC2)s1.
What is the InChIKey of 1-[(2-hydrazinyl-1,3-thiazol-5-yl)methyl]-4-(trifluoromethyl)azepan-4-ol?
The InChIKey is VJGVHORKPONENP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3N4OS/c12-11(13,14)10(19)2-1-4-18(5-3-10)7-8-6-16-9(17-15)20-8/h6,19H,1-5,7,15H2,(H,16,17).
What are the key properties of 1-[(2-hydrazinyl-1,3-thiazol-5-yl)methyl]-4-(trifluoromethyl)azepan-4-ol?
1-[(2-hydrazinyl-1,3-thiazol-5-yl)methyl]-4-(trifluoromethyl)azepan-4-ol has a molecular weight of 310.35 g/mol, XLogP of 1.71, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-hydrazinyl-1,3-thiazol-5-yl)methyl]-4-(trifluoromethyl)azepan-4-ol is sourced from PubChem (CID 112737795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).