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

C10H17N3O — CID 178009235

IUPAC1-(oxan-4-yl)-3-propan-2-yl-1,2,4-triazole
SMILESCC(C)c1ncn(C2CCOCC2)n1
InChIInChI=1S/C10H17N3O/c1-8(2)10-11-7-13(12-10)9-3-5-14-6-4-9/h7-9H,3-6H2,1-2H3
InChIKeyDCIITWBNOCLGGU-UHFFFAOYSA-N
MW195.27 g/mol
LogP1.75
Rot. Bonds2

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

1-(oxan-4-yl)-3-propan-2-yl-1,2,4-triazole (PubChem CID 178009235) has the molecular formula C10H17N3O and a molecular weight of 195.27 g/mol. Its IUPAC name is 1-(oxan-4-yl)-3-propan-2-yl-1,2,4-triazole.

Molecular Properties

Compound Name1-(oxan-4-yl)-3-propan-2-yl-1,2,4-triazole
PubChem CID178009235
Molecular FormulaC10H17N3O
Molecular Weight195.27 g/mol
Exact Mass195.14
IUPAC Name1-(oxan-4-yl)-3-propan-2-yl-1,2,4-triazole
SMILESCC(C)c1ncn(C2CCOCC2)n1
InChIInChI=1S/C10H17N3O/c1-8(2)10-11-7-13(12-10)9-3-5-14-6-4-9/h7-9H,3-6H2,1-2H3
InChIKeyDCIITWBNOCLGGU-UHFFFAOYSA-N
XLogP1.75
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.27
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(oxan-4-yl)-3-propan-2-yl-1,2,4-triazole?
The IUPAC name of 1-(oxan-4-yl)-3-propan-2-yl-1,2,4-triazole (CID 178009235) is 1-(oxan-4-yl)-3-propan-2-yl-1,2,4-triazole.
What is the SMILES notation for 1-(oxan-4-yl)-3-propan-2-yl-1,2,4-triazole?
The canonical SMILES for 1-(oxan-4-yl)-3-propan-2-yl-1,2,4-triazole is CC(C)c1ncn(C2CCOCC2)n1.
What is the InChIKey of 1-(oxan-4-yl)-3-propan-2-yl-1,2,4-triazole?
The InChIKey is DCIITWBNOCLGGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O/c1-8(2)10-11-7-13(12-10)9-3-5-14-6-4-9/h7-9H,3-6H2,1-2H3.
What are the key properties of 1-(oxan-4-yl)-3-propan-2-yl-1,2,4-triazole?
1-(oxan-4-yl)-3-propan-2-yl-1,2,4-triazole has a molecular weight of 195.27 g/mol, XLogP of 1.75, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(oxan-4-yl)-3-propan-2-yl-1,2,4-triazole is sourced from PubChem (CID 178009235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).