2-(3-chloro-4-pyridinyl)-1-(2-phenyltriazol-4-yl)ethanone

C15H11ClN4O — CID 105107588

IUPAC2-(3-chloro-4-pyridinyl)-1-(2-phenyltriazol-4-yl)ethanone
SMILESO=C(Cc1ccncc1Cl)c1cnn(-c2ccccc2)n1
InChIInChI=1S/C15H11ClN4O/c16-13-9-17-7-6-11(13)8-15(21)14-10-18-20(19-14)12-4-2-1-3-5-12/h1-7,9-10H,8H2
InChIKeyDIJAZICNRBQGIG-UHFFFAOYSA-N
MW298.73 g/mol
LogP2.74
Rot. Bonds4

About 2-(3-chloro-4-pyridinyl)-1-(2-phenyltriazol-4-yl)ethanone

2-(3-chloro-4-pyridinyl)-1-(2-phenyltriazol-4-yl)ethanone (PubChem CID 105107588) has the molecular formula C15H11ClN4O and a molecular weight of 298.73 g/mol. Its IUPAC name is 2-(3-chloro-4-pyridinyl)-1-(2-phenyltriazol-4-yl)ethanone.

Molecular Properties

Compound Name2-(3-chloro-4-pyridinyl)-1-(2-phenyltriazol-4-yl)ethanone
PubChem CID105107588
Molecular FormulaC15H11ClN4O
Molecular Weight298.73 g/mol
Exact Mass298.06
IUPAC Name2-(3-chloro-4-pyridinyl)-1-(2-phenyltriazol-4-yl)ethanone
SMILESO=C(Cc1ccncc1Cl)c1cnn(-c2ccccc2)n1
InChIInChI=1S/C15H11ClN4O/c16-13-9-17-7-6-11(13)8-15(21)14-10-18-20(19-14)12-4-2-1-3-5-12/h1-7,9-10H,8H2
InChIKeyDIJAZICNRBQGIG-UHFFFAOYSA-N
XLogP2.74
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.73
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-pyridinyl)-1-(2-phenyltriazol-4-yl)ethanone?
The IUPAC name of 2-(3-chloro-4-pyridinyl)-1-(2-phenyltriazol-4-yl)ethanone (CID 105107588) is 2-(3-chloro-4-pyridinyl)-1-(2-phenyltriazol-4-yl)ethanone.
What is the SMILES notation for 2-(3-chloro-4-pyridinyl)-1-(2-phenyltriazol-4-yl)ethanone?
The canonical SMILES for 2-(3-chloro-4-pyridinyl)-1-(2-phenyltriazol-4-yl)ethanone is O=C(Cc1ccncc1Cl)c1cnn(-c2ccccc2)n1.
What is the InChIKey of 2-(3-chloro-4-pyridinyl)-1-(2-phenyltriazol-4-yl)ethanone?
The InChIKey is DIJAZICNRBQGIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClN4O/c16-13-9-17-7-6-11(13)8-15(21)14-10-18-20(19-14)12-4-2-1-3-5-12/h1-7,9-10H,8H2.
What are the key properties of 2-(3-chloro-4-pyridinyl)-1-(2-phenyltriazol-4-yl)ethanone?
2-(3-chloro-4-pyridinyl)-1-(2-phenyltriazol-4-yl)ethanone has a molecular weight of 298.73 g/mol, XLogP of 2.74, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-pyridinyl)-1-(2-phenyltriazol-4-yl)ethanone is sourced from PubChem (CID 105107588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).