1-(3,5-dichloro-2-pyridinyl)-2-(2-propyl-1,2,4-triazol-3-yl)ethanone

C12H12Cl2N4O — CID 79786943

IUPAC1-(3,5-dichloro-2-pyridinyl)-2-(2-propyl-1,2,4-triazol-3-yl)ethanone
SMILESCCCn1ncnc1CC(=O)c1ncc(Cl)cc1Cl
InChIInChI=1S/C12H12Cl2N4O/c1-2-3-18-11(16-7-17-18)5-10(19)12-9(14)4-8(13)6-15-12/h4,6-7H,2-3,5H2,1H3
InChIKeyLASNIWOCMJCCMA-UHFFFAOYSA-N
MW299.16 g/mol
LogP2.82
Rot. Bonds5

About 1-(3,5-dichloro-2-pyridinyl)-2-(2-propyl-1,2,4-triazol-3-yl)ethanone

1-(3,5-dichloro-2-pyridinyl)-2-(2-propyl-1,2,4-triazol-3-yl)ethanone (PubChem CID 79786943) has the molecular formula C12H12Cl2N4O and a molecular weight of 299.16 g/mol. Its IUPAC name is 1-(3,5-dichloro-2-pyridinyl)-2-(2-propyl-1,2,4-triazol-3-yl)ethanone.

Molecular Properties

Compound Name1-(3,5-dichloro-2-pyridinyl)-2-(2-propyl-1,2,4-triazol-3-yl)ethanone
PubChem CID79786943
Molecular FormulaC12H12Cl2N4O
Molecular Weight299.16 g/mol
Exact Mass298.04
IUPAC Name1-(3,5-dichloro-2-pyridinyl)-2-(2-propyl-1,2,4-triazol-3-yl)ethanone
SMILESCCCn1ncnc1CC(=O)c1ncc(Cl)cc1Cl
InChIInChI=1S/C12H12Cl2N4O/c1-2-3-18-11(16-7-17-18)5-10(19)12-9(14)4-8(13)6-15-12/h4,6-7H,2-3,5H2,1H3
InChIKeyLASNIWOCMJCCMA-UHFFFAOYSA-N
XLogP2.82
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.16
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dichloro-2-pyridinyl)-2-(2-propyl-1,2,4-triazol-3-yl)ethanone?
The IUPAC name of 1-(3,5-dichloro-2-pyridinyl)-2-(2-propyl-1,2,4-triazol-3-yl)ethanone (CID 79786943) is 1-(3,5-dichloro-2-pyridinyl)-2-(2-propyl-1,2,4-triazol-3-yl)ethanone.
What is the SMILES notation for 1-(3,5-dichloro-2-pyridinyl)-2-(2-propyl-1,2,4-triazol-3-yl)ethanone?
The canonical SMILES for 1-(3,5-dichloro-2-pyridinyl)-2-(2-propyl-1,2,4-triazol-3-yl)ethanone is CCCn1ncnc1CC(=O)c1ncc(Cl)cc1Cl.
What is the InChIKey of 1-(3,5-dichloro-2-pyridinyl)-2-(2-propyl-1,2,4-triazol-3-yl)ethanone?
The InChIKey is LASNIWOCMJCCMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Cl2N4O/c1-2-3-18-11(16-7-17-18)5-10(19)12-9(14)4-8(13)6-15-12/h4,6-7H,2-3,5H2,1H3.
What are the key properties of 1-(3,5-dichloro-2-pyridinyl)-2-(2-propyl-1,2,4-triazol-3-yl)ethanone?
1-(3,5-dichloro-2-pyridinyl)-2-(2-propyl-1,2,4-triazol-3-yl)ethanone has a molecular weight of 299.16 g/mol, XLogP of 2.82, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dichloro-2-pyridinyl)-2-(2-propyl-1,2,4-triazol-3-yl)ethanone is sourced from PubChem (CID 79786943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).