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

C17H16N6O — CID 70748599

IUPAC3,5-dimethyl-4-[[4-(5-phenyl-1H-pyrazol-4-yl)triazol-1-yl]methyl]-1,2-oxazole
SMILESCc1noc(C)c1Cn1cc(-c2cn[nH]c2-c2ccccc2)nn1
InChIInChI=1S/C17H16N6O/c1-11-15(12(2)24-21-11)9-23-10-16(19-22-23)14-8-18-20-17(14)13-6-4-3-5-7-13/h3-8,10H,9H2,1-2H3,(H,18,20)
InChIKeyMMYLHJSCAAUVLV-UHFFFAOYSA-N
MW320.36 g/mol
LogP2.99
Rot. Bonds4

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

3,5-dimethyl-4-[[4-(5-phenyl-1H-pyrazol-4-yl)triazol-1-yl]methyl]-1,2-oxazole (PubChem CID 70748599) has the molecular formula C17H16N6O and a molecular weight of 320.36 g/mol. Its IUPAC name is 3,5-dimethyl-4-[[4-(5-phenyl-1H-pyrazol-4-yl)triazol-1-yl]methyl]-1,2-oxazole.

Molecular Properties

Compound Name3,5-dimethyl-4-[[4-(5-phenyl-1H-pyrazol-4-yl)triazol-1-yl]methyl]-1,2-oxazole
PubChem CID70748599
Molecular FormulaC17H16N6O
Molecular Weight320.36 g/mol
Exact Mass320.14
IUPAC Name3,5-dimethyl-4-[[4-(5-phenyl-1H-pyrazol-4-yl)triazol-1-yl]methyl]-1,2-oxazole
SMILESCc1noc(C)c1Cn1cc(-c2cn[nH]c2-c2ccccc2)nn1
InChIInChI=1S/C17H16N6O/c1-11-15(12(2)24-21-11)9-23-10-16(19-22-23)14-8-18-20-17(14)13-6-4-3-5-7-13/h3-8,10H,9H2,1-2H3,(H,18,20)
InChIKeyMMYLHJSCAAUVLV-UHFFFAOYSA-N
XLogP2.99
TPSA85.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.36
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-4-[[4-(5-phenyl-1H-pyrazol-4-yl)triazol-1-yl]methyl]-1,2-oxazole?
The IUPAC name of 3,5-dimethyl-4-[[4-(5-phenyl-1H-pyrazol-4-yl)triazol-1-yl]methyl]-1,2-oxazole (CID 70748599) is 3,5-dimethyl-4-[[4-(5-phenyl-1H-pyrazol-4-yl)triazol-1-yl]methyl]-1,2-oxazole.
What is the SMILES notation for 3,5-dimethyl-4-[[4-(5-phenyl-1H-pyrazol-4-yl)triazol-1-yl]methyl]-1,2-oxazole?
The canonical SMILES for 3,5-dimethyl-4-[[4-(5-phenyl-1H-pyrazol-4-yl)triazol-1-yl]methyl]-1,2-oxazole is Cc1noc(C)c1Cn1cc(-c2cn[nH]c2-c2ccccc2)nn1.
What is the InChIKey of 3,5-dimethyl-4-[[4-(5-phenyl-1H-pyrazol-4-yl)triazol-1-yl]methyl]-1,2-oxazole?
The InChIKey is MMYLHJSCAAUVLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N6O/c1-11-15(12(2)24-21-11)9-23-10-16(19-22-23)14-8-18-20-17(14)13-6-4-3-5-7-13/h3-8,10H,9H2,1-2H3,(H,18,20).
What are the key properties of 3,5-dimethyl-4-[[4-(5-phenyl-1H-pyrazol-4-yl)triazol-1-yl]methyl]-1,2-oxazole?
3,5-dimethyl-4-[[4-(5-phenyl-1H-pyrazol-4-yl)triazol-1-yl]methyl]-1,2-oxazole has a molecular weight of 320.36 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-4-[[4-(5-phenyl-1H-pyrazol-4-yl)triazol-1-yl]methyl]-1,2-oxazole is sourced from PubChem (CID 70748599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).