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

C9H15N3O — CID 61348808

IUPAC5-(oxolan-3-yl)-3-propan-2-yl-1H-1,2,4-triazole
SMILESCC(C)c1n[nH]c(C2CCOC2)n1
InChIInChI=1S/C9H15N3O/c1-6(2)8-10-9(12-11-8)7-3-4-13-5-7/h6-7H,3-5H2,1-2H3,(H,10,11,12)
InChIKeyMTNZVJGRWNUFNS-UHFFFAOYSA-N
MW181.24 g/mol
LogP1.43
Rot. Bonds2

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

5-(oxolan-3-yl)-3-propan-2-yl-1H-1,2,4-triazole (PubChem CID 61348808) has the molecular formula C9H15N3O and a molecular weight of 181.24 g/mol. Its IUPAC name is 5-(oxolan-3-yl)-3-propan-2-yl-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-(oxolan-3-yl)-3-propan-2-yl-1H-1,2,4-triazole
PubChem CID61348808
Molecular FormulaC9H15N3O
Molecular Weight181.24 g/mol
Exact Mass181.12
IUPAC Name5-(oxolan-3-yl)-3-propan-2-yl-1H-1,2,4-triazole
SMILESCC(C)c1n[nH]c(C2CCOC2)n1
InChIInChI=1S/C9H15N3O/c1-6(2)8-10-9(12-11-8)7-3-4-13-5-7/h6-7H,3-5H2,1-2H3,(H,10,11,12)
InChIKeyMTNZVJGRWNUFNS-UHFFFAOYSA-N
XLogP1.43
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.24
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(oxolan-3-yl)-3-propan-2-yl-1H-1,2,4-triazole?
The IUPAC name of 5-(oxolan-3-yl)-3-propan-2-yl-1H-1,2,4-triazole (CID 61348808) is 5-(oxolan-3-yl)-3-propan-2-yl-1H-1,2,4-triazole.
What is the SMILES notation for 5-(oxolan-3-yl)-3-propan-2-yl-1H-1,2,4-triazole?
The canonical SMILES for 5-(oxolan-3-yl)-3-propan-2-yl-1H-1,2,4-triazole is CC(C)c1n[nH]c(C2CCOC2)n1.
What is the InChIKey of 5-(oxolan-3-yl)-3-propan-2-yl-1H-1,2,4-triazole?
The InChIKey is MTNZVJGRWNUFNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O/c1-6(2)8-10-9(12-11-8)7-3-4-13-5-7/h6-7H,3-5H2,1-2H3,(H,10,11,12).
What are the key properties of 5-(oxolan-3-yl)-3-propan-2-yl-1H-1,2,4-triazole?
5-(oxolan-3-yl)-3-propan-2-yl-1H-1,2,4-triazole has a molecular weight of 181.24 g/mol, XLogP of 1.43, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(oxolan-3-yl)-3-propan-2-yl-1H-1,2,4-triazole is sourced from PubChem (CID 61348808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).