1-[1-[(6-chloro-3-pyridinyl)methyl]-5-methyltriazol-4-yl]ethanone

C11H11ClN4O — CID 71470003

IUPAC1-[1-[(6-chloro-3-pyridinyl)methyl]-5-methyltriazol-4-yl]ethanone
SMILESCC(=O)c1nnn(Cc2ccc(Cl)nc2)c1C
InChIInChI=1S/C11H11ClN4O/c1-7-11(8(2)17)14-15-16(7)6-9-3-4-10(12)13-5-9/h3-5H,6H2,1-2H3
InChIKeyBRXQNFYCURIVFB-UHFFFAOYSA-N
MW250.69 g/mol
LogP1.89
Rot. Bonds3

About 1-[1-[(6-chloro-3-pyridinyl)methyl]-5-methyltriazol-4-yl]ethanone

1-[1-[(6-chloro-3-pyridinyl)methyl]-5-methyltriazol-4-yl]ethanone (PubChem CID 71470003) has the molecular formula C11H11ClN4O and a molecular weight of 250.69 g/mol. Its IUPAC name is 1-[1-[(6-chloro-3-pyridinyl)methyl]-5-methyltriazol-4-yl]ethanone.

Molecular Properties

Compound Name1-[1-[(6-chloro-3-pyridinyl)methyl]-5-methyltriazol-4-yl]ethanone
PubChem CID71470003
Molecular FormulaC11H11ClN4O
Molecular Weight250.69 g/mol
Exact Mass250.06
IUPAC Name1-[1-[(6-chloro-3-pyridinyl)methyl]-5-methyltriazol-4-yl]ethanone
SMILESCC(=O)c1nnn(Cc2ccc(Cl)nc2)c1C
InChIInChI=1S/C11H11ClN4O/c1-7-11(8(2)17)14-15-16(7)6-9-3-4-10(12)13-5-9/h3-5H,6H2,1-2H3
InChIKeyBRXQNFYCURIVFB-UHFFFAOYSA-N
XLogP1.89
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.69
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[(6-chloro-3-pyridinyl)methyl]-5-methyltriazol-4-yl]ethanone?
The IUPAC name of 1-[1-[(6-chloro-3-pyridinyl)methyl]-5-methyltriazol-4-yl]ethanone (CID 71470003) is 1-[1-[(6-chloro-3-pyridinyl)methyl]-5-methyltriazol-4-yl]ethanone.
What is the SMILES notation for 1-[1-[(6-chloro-3-pyridinyl)methyl]-5-methyltriazol-4-yl]ethanone?
The canonical SMILES for 1-[1-[(6-chloro-3-pyridinyl)methyl]-5-methyltriazol-4-yl]ethanone is CC(=O)c1nnn(Cc2ccc(Cl)nc2)c1C.
What is the InChIKey of 1-[1-[(6-chloro-3-pyridinyl)methyl]-5-methyltriazol-4-yl]ethanone?
The InChIKey is BRXQNFYCURIVFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN4O/c1-7-11(8(2)17)14-15-16(7)6-9-3-4-10(12)13-5-9/h3-5H,6H2,1-2H3.
What are the key properties of 1-[1-[(6-chloro-3-pyridinyl)methyl]-5-methyltriazol-4-yl]ethanone?
1-[1-[(6-chloro-3-pyridinyl)methyl]-5-methyltriazol-4-yl]ethanone has a molecular weight of 250.69 g/mol, XLogP of 1.89, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(6-chloro-3-pyridinyl)methyl]-5-methyltriazol-4-yl]ethanone is sourced from PubChem (CID 71470003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).