4-[(4-methoxyphenyl)methyl]-3-(1-pyrazol-1-ylethyl)-1H-1,2,4-triazol-5-one

C15H17N5O2 — CID 50971470

IUPAC4-[(4-methoxyphenyl)methyl]-3-(1-pyrazol-1-ylethyl)-1H-1,2,4-triazol-5-one
SMILESCOc1ccc(Cn2c(C(C)n3cccn3)n[nH]c2=O)cc1
InChIInChI=1S/C15H17N5O2/c1-11(20-9-3-8-16-20)14-17-18-15(21)19(14)10-12-4-6-13(22-2)7-5-12/h3-9,11H,10H2,1-2H3,(H,18,21)
InChIKeyGPBMAFWQJSGOMO-UHFFFAOYSA-N
MW299.33 g/mol
LogP1.43
Rot. Bonds5

About 4-[(4-methoxyphenyl)methyl]-3-(1-pyrazol-1-ylethyl)-1H-1,2,4-triazol-5-one

4-[(4-methoxyphenyl)methyl]-3-(1-pyrazol-1-ylethyl)-1H-1,2,4-triazol-5-one (PubChem CID 50971470) has the molecular formula C15H17N5O2 and a molecular weight of 299.33 g/mol. Its IUPAC name is 4-[(4-methoxyphenyl)methyl]-3-(1-pyrazol-1-ylethyl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-[(4-methoxyphenyl)methyl]-3-(1-pyrazol-1-ylethyl)-1H-1,2,4-triazol-5-one
PubChem CID50971470
Molecular FormulaC15H17N5O2
Molecular Weight299.33 g/mol
Exact Mass299.14
IUPAC Name4-[(4-methoxyphenyl)methyl]-3-(1-pyrazol-1-ylethyl)-1H-1,2,4-triazol-5-one
SMILESCOc1ccc(Cn2c(C(C)n3cccn3)n[nH]c2=O)cc1
InChIInChI=1S/C15H17N5O2/c1-11(20-9-3-8-16-20)14-17-18-15(21)19(14)10-12-4-6-13(22-2)7-5-12/h3-9,11H,10H2,1-2H3,(H,18,21)
InChIKeyGPBMAFWQJSGOMO-UHFFFAOYSA-N
XLogP1.43
TPSA77.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-methoxyphenyl)methyl]-3-(1-pyrazol-1-ylethyl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-[(4-methoxyphenyl)methyl]-3-(1-pyrazol-1-ylethyl)-1H-1,2,4-triazol-5-one (CID 50971470) is 4-[(4-methoxyphenyl)methyl]-3-(1-pyrazol-1-ylethyl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-[(4-methoxyphenyl)methyl]-3-(1-pyrazol-1-ylethyl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-[(4-methoxyphenyl)methyl]-3-(1-pyrazol-1-ylethyl)-1H-1,2,4-triazol-5-one is COc1ccc(Cn2c(C(C)n3cccn3)n[nH]c2=O)cc1.
What is the InChIKey of 4-[(4-methoxyphenyl)methyl]-3-(1-pyrazol-1-ylethyl)-1H-1,2,4-triazol-5-one?
The InChIKey is GPBMAFWQJSGOMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5O2/c1-11(20-9-3-8-16-20)14-17-18-15(21)19(14)10-12-4-6-13(22-2)7-5-12/h3-9,11H,10H2,1-2H3,(H,18,21).
What are the key properties of 4-[(4-methoxyphenyl)methyl]-3-(1-pyrazol-1-ylethyl)-1H-1,2,4-triazol-5-one?
4-[(4-methoxyphenyl)methyl]-3-(1-pyrazol-1-ylethyl)-1H-1,2,4-triazol-5-one has a molecular weight of 299.33 g/mol, XLogP of 1.43, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methoxyphenyl)methyl]-3-(1-pyrazol-1-ylethyl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 50971470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).