1-[4-[3-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1,2,4-triazol-4-yl]phenyl]ethanone

C17H19N5O — CID 56708471

IUPAC1-[4-[3-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1,2,4-triazol-4-yl]phenyl]ethanone
SMILESCC(=O)c1ccc(-n2cnnc2CCc2c(C)n[nH]c2C)cc1
InChIInChI=1S/C17H19N5O/c1-11-16(12(2)20-19-11)8-9-17-21-18-10-22(17)15-6-4-14(5-7-15)13(3)23/h4-7,10H,8-9H2,1-3H3,(H,19,20)
InChIKeyXBKZURQRJQSUNR-UHFFFAOYSA-N
MW309.37 g/mol
LogP2.60
Rot. Bonds5

About 1-[4-[3-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1,2,4-triazol-4-yl]phenyl]ethanone

1-[4-[3-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1,2,4-triazol-4-yl]phenyl]ethanone (PubChem CID 56708471) has the molecular formula C17H19N5O and a molecular weight of 309.37 g/mol. Its IUPAC name is 1-[4-[3-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1,2,4-triazol-4-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[3-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1,2,4-triazol-4-yl]phenyl]ethanone
PubChem CID56708471
Molecular FormulaC17H19N5O
Molecular Weight309.37 g/mol
Exact Mass309.16
IUPAC Name1-[4-[3-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1,2,4-triazol-4-yl]phenyl]ethanone
SMILESCC(=O)c1ccc(-n2cnnc2CCc2c(C)n[nH]c2C)cc1
InChIInChI=1S/C17H19N5O/c1-11-16(12(2)20-19-11)8-9-17-21-18-10-22(17)15-6-4-14(5-7-15)13(3)23/h4-7,10H,8-9H2,1-3H3,(H,19,20)
InChIKeyXBKZURQRJQSUNR-UHFFFAOYSA-N
XLogP2.60
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1,2,4-triazol-4-yl]phenyl]ethanone?
The IUPAC name of 1-[4-[3-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1,2,4-triazol-4-yl]phenyl]ethanone (CID 56708471) is 1-[4-[3-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1,2,4-triazol-4-yl]phenyl]ethanone.
What is the SMILES notation for 1-[4-[3-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1,2,4-triazol-4-yl]phenyl]ethanone?
The canonical SMILES for 1-[4-[3-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1,2,4-triazol-4-yl]phenyl]ethanone is CC(=O)c1ccc(-n2cnnc2CCc2c(C)n[nH]c2C)cc1.
What is the InChIKey of 1-[4-[3-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1,2,4-triazol-4-yl]phenyl]ethanone?
The InChIKey is XBKZURQRJQSUNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O/c1-11-16(12(2)20-19-11)8-9-17-21-18-10-22(17)15-6-4-14(5-7-15)13(3)23/h4-7,10H,8-9H2,1-3H3,(H,19,20).
What are the key properties of 1-[4-[3-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1,2,4-triazol-4-yl]phenyl]ethanone?
1-[4-[3-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1,2,4-triazol-4-yl]phenyl]ethanone has a molecular weight of 309.37 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1,2,4-triazol-4-yl]phenyl]ethanone is sourced from PubChem (CID 56708471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).