1-[(3-methyloxetan-3-yl)methyl]-4-(1-propan-2-ylpyrazol-3-yl)triazole

C13H19N5O — CID 168850857

IUPAC1-[(3-methyloxetan-3-yl)methyl]-4-(1-propan-2-ylpyrazol-3-yl)triazole
SMILESCC(C)n1ccc(-c2cn(CC3(C)COC3)nn2)n1
InChIInChI=1S/C13H19N5O/c1-10(2)18-5-4-11(15-18)12-6-17(16-14-12)7-13(3)8-19-9-13/h4-6,10H,7-9H2,1-3H3
InChIKeyVDYHUTANBTUVOG-UHFFFAOYSA-N
MW261.33 g/mol
LogP1.76
Rot. Bonds4

About 1-[(3-methyloxetan-3-yl)methyl]-4-(1-propan-2-ylpyrazol-3-yl)triazole

1-[(3-methyloxetan-3-yl)methyl]-4-(1-propan-2-ylpyrazol-3-yl)triazole (PubChem CID 168850857) has the molecular formula C13H19N5O and a molecular weight of 261.33 g/mol. Its IUPAC name is 1-[(3-methyloxetan-3-yl)methyl]-4-(1-propan-2-ylpyrazol-3-yl)triazole.

Molecular Properties

Compound Name1-[(3-methyloxetan-3-yl)methyl]-4-(1-propan-2-ylpyrazol-3-yl)triazole
PubChem CID168850857
Molecular FormulaC13H19N5O
Molecular Weight261.33 g/mol
Exact Mass261.16
IUPAC Name1-[(3-methyloxetan-3-yl)methyl]-4-(1-propan-2-ylpyrazol-3-yl)triazole
SMILESCC(C)n1ccc(-c2cn(CC3(C)COC3)nn2)n1
InChIInChI=1S/C13H19N5O/c1-10(2)18-5-4-11(15-18)12-6-17(16-14-12)7-13(3)8-19-9-13/h4-6,10H,7-9H2,1-3H3
InChIKeyVDYHUTANBTUVOG-UHFFFAOYSA-N
XLogP1.76
TPSA57.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.33
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-methyloxetan-3-yl)methyl]-4-(1-propan-2-ylpyrazol-3-yl)triazole?
The IUPAC name of 1-[(3-methyloxetan-3-yl)methyl]-4-(1-propan-2-ylpyrazol-3-yl)triazole (CID 168850857) is 1-[(3-methyloxetan-3-yl)methyl]-4-(1-propan-2-ylpyrazol-3-yl)triazole.
What is the SMILES notation for 1-[(3-methyloxetan-3-yl)methyl]-4-(1-propan-2-ylpyrazol-3-yl)triazole?
The canonical SMILES for 1-[(3-methyloxetan-3-yl)methyl]-4-(1-propan-2-ylpyrazol-3-yl)triazole is CC(C)n1ccc(-c2cn(CC3(C)COC3)nn2)n1.
What is the InChIKey of 1-[(3-methyloxetan-3-yl)methyl]-4-(1-propan-2-ylpyrazol-3-yl)triazole?
The InChIKey is VDYHUTANBTUVOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N5O/c1-10(2)18-5-4-11(15-18)12-6-17(16-14-12)7-13(3)8-19-9-13/h4-6,10H,7-9H2,1-3H3.
What are the key properties of 1-[(3-methyloxetan-3-yl)methyl]-4-(1-propan-2-ylpyrazol-3-yl)triazole?
1-[(3-methyloxetan-3-yl)methyl]-4-(1-propan-2-ylpyrazol-3-yl)triazole has a molecular weight of 261.33 g/mol, XLogP of 1.76, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methyloxetan-3-yl)methyl]-4-(1-propan-2-ylpyrazol-3-yl)triazole is sourced from PubChem (CID 168850857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).