1-(oxan-4-yl)-4-(1-propan-2-ylpyrazol-3-yl)triazole

C13H19N5O — CID 168850544

IUPAC1-(oxan-4-yl)-4-(1-propan-2-ylpyrazol-3-yl)triazole
SMILESCC(C)n1ccc(-c2cn(C3CCOCC3)nn2)n1
InChIInChI=1S/C13H19N5O/c1-10(2)17-6-3-12(15-17)13-9-18(16-14-13)11-4-7-19-8-5-11/h3,6,9-11H,4-5,7-8H2,1-2H3
InChIKeyKSFLLBDNWDTOJR-UHFFFAOYSA-N
MW261.33 g/mol
LogP2.07
Rot. Bonds3

About 1-(oxan-4-yl)-4-(1-propan-2-ylpyrazol-3-yl)triazole

1-(oxan-4-yl)-4-(1-propan-2-ylpyrazol-3-yl)triazole (PubChem CID 168850544) has the molecular formula C13H19N5O and a molecular weight of 261.33 g/mol. Its IUPAC name is 1-(oxan-4-yl)-4-(1-propan-2-ylpyrazol-3-yl)triazole.

Molecular Properties

Compound Name1-(oxan-4-yl)-4-(1-propan-2-ylpyrazol-3-yl)triazole
PubChem CID168850544
Molecular FormulaC13H19N5O
Molecular Weight261.33 g/mol
Exact Mass261.16
IUPAC Name1-(oxan-4-yl)-4-(1-propan-2-ylpyrazol-3-yl)triazole
SMILESCC(C)n1ccc(-c2cn(C3CCOCC3)nn2)n1
InChIInChI=1S/C13H19N5O/c1-10(2)17-6-3-12(15-17)13-9-18(16-14-13)11-4-7-19-8-5-11/h3,6,9-11H,4-5,7-8H2,1-2H3
InChIKeyKSFLLBDNWDTOJR-UHFFFAOYSA-N
XLogP2.07
TPSA57.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.33
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(oxan-4-yl)-4-(1-propan-2-ylpyrazol-3-yl)triazole?
The IUPAC name of 1-(oxan-4-yl)-4-(1-propan-2-ylpyrazol-3-yl)triazole (CID 168850544) is 1-(oxan-4-yl)-4-(1-propan-2-ylpyrazol-3-yl)triazole.
What is the SMILES notation for 1-(oxan-4-yl)-4-(1-propan-2-ylpyrazol-3-yl)triazole?
The canonical SMILES for 1-(oxan-4-yl)-4-(1-propan-2-ylpyrazol-3-yl)triazole is CC(C)n1ccc(-c2cn(C3CCOCC3)nn2)n1.
What is the InChIKey of 1-(oxan-4-yl)-4-(1-propan-2-ylpyrazol-3-yl)triazole?
The InChIKey is KSFLLBDNWDTOJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N5O/c1-10(2)17-6-3-12(15-17)13-9-18(16-14-13)11-4-7-19-8-5-11/h3,6,9-11H,4-5,7-8H2,1-2H3.
What are the key properties of 1-(oxan-4-yl)-4-(1-propan-2-ylpyrazol-3-yl)triazole?
1-(oxan-4-yl)-4-(1-propan-2-ylpyrazol-3-yl)triazole has a molecular weight of 261.33 g/mol, XLogP of 2.07, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(oxan-4-yl)-4-(1-propan-2-ylpyrazol-3-yl)triazole is sourced from PubChem (CID 168850544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).