2-chloro-1-(2,5,6,7-tetrahydrotriazolo[4,5-b]pyridin-4-yl)ethanone

C7H9ClN4O — CID 130671600

IUPAC2-chloro-1-(2,5,6,7-tetrahydrotriazolo[4,5-b]pyridin-4-yl)ethanone
SMILESO=C(CCl)N1CCCc2n[nH]nc21
InChIInChI=1S/C7H9ClN4O/c8-4-6(13)12-3-1-2-5-7(12)10-11-9-5/h1-4H2,(H,9,10,11)
InChIKeyYYQLGIAVSLONFD-UHFFFAOYSA-N
MW200.63 g/mol
LogP0.32
Rot. Bonds1

About 2-chloro-1-(2,5,6,7-tetrahydrotriazolo[4,5-b]pyridin-4-yl)ethanone

2-chloro-1-(2,5,6,7-tetrahydrotriazolo[4,5-b]pyridin-4-yl)ethanone (PubChem CID 130671600) has the molecular formula C7H9ClN4O and a molecular weight of 200.63 g/mol. Its IUPAC name is 2-chloro-1-(2,5,6,7-tetrahydrotriazolo[4,5-b]pyridin-4-yl)ethanone.

Molecular Properties

Compound Name2-chloro-1-(2,5,6,7-tetrahydrotriazolo[4,5-b]pyridin-4-yl)ethanone
PubChem CID130671600
Molecular FormulaC7H9ClN4O
Molecular Weight200.63 g/mol
Exact Mass200.05
IUPAC Name2-chloro-1-(2,5,6,7-tetrahydrotriazolo[4,5-b]pyridin-4-yl)ethanone
SMILESO=C(CCl)N1CCCc2n[nH]nc21
InChIInChI=1S/C7H9ClN4O/c8-4-6(13)12-3-1-2-5-7(12)10-11-9-5/h1-4H2,(H,9,10,11)
InChIKeyYYQLGIAVSLONFD-UHFFFAOYSA-N
XLogP0.32
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.63
LogP ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-(2,5,6,7-tetrahydrotriazolo[4,5-b]pyridin-4-yl)ethanone?
The IUPAC name of 2-chloro-1-(2,5,6,7-tetrahydrotriazolo[4,5-b]pyridin-4-yl)ethanone (CID 130671600) is 2-chloro-1-(2,5,6,7-tetrahydrotriazolo[4,5-b]pyridin-4-yl)ethanone.
What is the SMILES notation for 2-chloro-1-(2,5,6,7-tetrahydrotriazolo[4,5-b]pyridin-4-yl)ethanone?
The canonical SMILES for 2-chloro-1-(2,5,6,7-tetrahydrotriazolo[4,5-b]pyridin-4-yl)ethanone is O=C(CCl)N1CCCc2n[nH]nc21.
What is the InChIKey of 2-chloro-1-(2,5,6,7-tetrahydrotriazolo[4,5-b]pyridin-4-yl)ethanone?
The InChIKey is YYQLGIAVSLONFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9ClN4O/c8-4-6(13)12-3-1-2-5-7(12)10-11-9-5/h1-4H2,(H,9,10,11).
What are the key properties of 2-chloro-1-(2,5,6,7-tetrahydrotriazolo[4,5-b]pyridin-4-yl)ethanone?
2-chloro-1-(2,5,6,7-tetrahydrotriazolo[4,5-b]pyridin-4-yl)ethanone has a molecular weight of 200.63 g/mol, XLogP of 0.32, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-(2,5,6,7-tetrahydrotriazolo[4,5-b]pyridin-4-yl)ethanone is sourced from PubChem (CID 130671600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).