2-[2-(chloromethyl)prop-2-enyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one

C10H14ClN3O — CID 103065770

IUPAC2-[2-(chloromethyl)prop-2-enyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESC=C(CCl)Cn1nc2n(c1=O)CCCC2
InChIInChI=1S/C10H14ClN3O/c1-8(6-11)7-14-10(15)13-5-3-2-4-9(13)12-14/h1-7H2
InChIKeyHHMDWINGIHOZPJ-UHFFFAOYSA-N
MW227.69 g/mol
LogP1.18
Rot. Bonds3

About 2-[2-(chloromethyl)prop-2-enyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one

2-[2-(chloromethyl)prop-2-enyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one (PubChem CID 103065770) has the molecular formula C10H14ClN3O and a molecular weight of 227.69 g/mol. Its IUPAC name is 2-[2-(chloromethyl)prop-2-enyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one.

Molecular Properties

Compound Name2-[2-(chloromethyl)prop-2-enyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one
PubChem CID103065770
Molecular FormulaC10H14ClN3O
Molecular Weight227.69 g/mol
Exact Mass227.08
IUPAC Name2-[2-(chloromethyl)prop-2-enyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESC=C(CCl)Cn1nc2n(c1=O)CCCC2
InChIInChI=1S/C10H14ClN3O/c1-8(6-11)7-14-10(15)13-5-3-2-4-9(13)12-14/h1-7H2
InChIKeyHHMDWINGIHOZPJ-UHFFFAOYSA-N
XLogP1.18
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.69
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[2-(chloromethyl)prop-2-enyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one with MolForge

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Related Compounds

2-(2-cyclopentyl-2-oxoethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one
CID 104751304
2-(2-oxopentyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one
CID 62044246
ethyl 2-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)acetate
CID 62936981
2-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-N-prop-2-ynylacetamide
CID 79501630
2-(5-hydroxypentyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 62937871
ethyl 3-oxo-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)butanoate
CID 63897020
2-[2-(4-bromophenyl)-2-oxoethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 62936315
2-(4-bromobutyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 62935776
N-(2-methyl-4-oxopentan-3-yl)-2-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)acetamide
CID 62936485
2-[2-oxo-2-(oxolan-3-yl)ethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one
CID 113448922
N-(2-hydroxypropyl)-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide
CID 110886642
2-[(6-chloropyridazin-3-yl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 113421364

Frequently Asked Questions

What is the IUPAC name of 2-[2-(chloromethyl)prop-2-enyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The IUPAC name of 2-[2-(chloromethyl)prop-2-enyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one (CID 103065770) is 2-[2-(chloromethyl)prop-2-enyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one.
What is the SMILES notation for 2-[2-(chloromethyl)prop-2-enyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The canonical SMILES for 2-[2-(chloromethyl)prop-2-enyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one is C=C(CCl)Cn1nc2n(c1=O)CCCC2.
What is the InChIKey of 2-[2-(chloromethyl)prop-2-enyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The InChIKey is HHMDWINGIHOZPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14ClN3O/c1-8(6-11)7-14-10(15)13-5-3-2-4-9(13)12-14/h1-7H2.
What are the key properties of 2-[2-(chloromethyl)prop-2-enyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one?
2-[2-(chloromethyl)prop-2-enyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one has a molecular weight of 227.69 g/mol, XLogP of 1.18, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(chloromethyl)prop-2-enyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one is sourced from PubChem (CID 103065770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).