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

C10H17N3O — CID 62213365

IUPAC5-(oxan-2-yl)-3-propan-2-yl-1H-1,2,4-triazole
SMILESCC(C)c1n[nH]c(C2CCCCO2)n1
InChIInChI=1S/C10H17N3O/c1-7(2)9-11-10(13-12-9)8-5-3-4-6-14-8/h7-8H,3-6H2,1-2H3,(H,11,12,13)
InChIKeyOACOEDNOXDRPQN-UHFFFAOYSA-N
MW195.27 g/mol
LogP2.17
Rot. Bonds2

About 5-(oxan-2-yl)-3-propan-2-yl-1H-1,2,4-triazole

5-(oxan-2-yl)-3-propan-2-yl-1H-1,2,4-triazole (PubChem CID 62213365) has the molecular formula C10H17N3O and a molecular weight of 195.27 g/mol. Its IUPAC name is 5-(oxan-2-yl)-3-propan-2-yl-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-(oxan-2-yl)-3-propan-2-yl-1H-1,2,4-triazole
PubChem CID62213365
Molecular FormulaC10H17N3O
Molecular Weight195.27 g/mol
Exact Mass195.14
IUPAC Name5-(oxan-2-yl)-3-propan-2-yl-1H-1,2,4-triazole
SMILESCC(C)c1n[nH]c(C2CCCCO2)n1
InChIInChI=1S/C10H17N3O/c1-7(2)9-11-10(13-12-9)8-5-3-4-6-14-8/h7-8H,3-6H2,1-2H3,(H,11,12,13)
InChIKeyOACOEDNOXDRPQN-UHFFFAOYSA-N
XLogP2.17
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.27
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(oxan-2-yl)-3-propan-2-yl-1H-1,2,4-triazole?
The IUPAC name of 5-(oxan-2-yl)-3-propan-2-yl-1H-1,2,4-triazole (CID 62213365) is 5-(oxan-2-yl)-3-propan-2-yl-1H-1,2,4-triazole.
What is the SMILES notation for 5-(oxan-2-yl)-3-propan-2-yl-1H-1,2,4-triazole?
The canonical SMILES for 5-(oxan-2-yl)-3-propan-2-yl-1H-1,2,4-triazole is CC(C)c1n[nH]c(C2CCCCO2)n1.
What is the InChIKey of 5-(oxan-2-yl)-3-propan-2-yl-1H-1,2,4-triazole?
The InChIKey is OACOEDNOXDRPQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O/c1-7(2)9-11-10(13-12-9)8-5-3-4-6-14-8/h7-8H,3-6H2,1-2H3,(H,11,12,13).
What are the key properties of 5-(oxan-2-yl)-3-propan-2-yl-1H-1,2,4-triazole?
5-(oxan-2-yl)-3-propan-2-yl-1H-1,2,4-triazole has a molecular weight of 195.27 g/mol, XLogP of 2.17, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(oxan-2-yl)-3-propan-2-yl-1H-1,2,4-triazole is sourced from PubChem (CID 62213365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).