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

C12H19N3O — CID 62906735

IUPAC3-cyclopentyl-5-(oxan-4-yl)-1H-1,2,4-triazole
SMILESC1CCC(c2n[nH]c(C3CCOCC3)n2)C1
InChIInChI=1S/C12H19N3O/c1-2-4-9(3-1)11-13-12(15-14-11)10-5-7-16-8-6-10/h9-10H,1-8H2,(H,13,14,15)
InChIKeyIWFZAKRXXFUHRS-UHFFFAOYSA-N
MW221.30 g/mol
LogP2.36
Rot. Bonds2

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

3-cyclopentyl-5-(oxan-4-yl)-1H-1,2,4-triazole (PubChem CID 62906735) has the molecular formula C12H19N3O and a molecular weight of 221.30 g/mol. Its IUPAC name is 3-cyclopentyl-5-(oxan-4-yl)-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-cyclopentyl-5-(oxan-4-yl)-1H-1,2,4-triazole
PubChem CID62906735
Molecular FormulaC12H19N3O
Molecular Weight221.30 g/mol
Exact Mass221.15
IUPAC Name3-cyclopentyl-5-(oxan-4-yl)-1H-1,2,4-triazole
SMILESC1CCC(c2n[nH]c(C3CCOCC3)n2)C1
InChIInChI=1S/C12H19N3O/c1-2-4-9(3-1)11-13-12(15-14-11)10-5-7-16-8-6-10/h9-10H,1-8H2,(H,13,14,15)
InChIKeyIWFZAKRXXFUHRS-UHFFFAOYSA-N
XLogP2.36
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopentyl-5-(oxan-4-yl)-1H-1,2,4-triazole?
The IUPAC name of 3-cyclopentyl-5-(oxan-4-yl)-1H-1,2,4-triazole (CID 62906735) is 3-cyclopentyl-5-(oxan-4-yl)-1H-1,2,4-triazole.
What is the SMILES notation for 3-cyclopentyl-5-(oxan-4-yl)-1H-1,2,4-triazole?
The canonical SMILES for 3-cyclopentyl-5-(oxan-4-yl)-1H-1,2,4-triazole is C1CCC(c2n[nH]c(C3CCOCC3)n2)C1.
What is the InChIKey of 3-cyclopentyl-5-(oxan-4-yl)-1H-1,2,4-triazole?
The InChIKey is IWFZAKRXXFUHRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O/c1-2-4-9(3-1)11-13-12(15-14-11)10-5-7-16-8-6-10/h9-10H,1-8H2,(H,13,14,15).
What are the key properties of 3-cyclopentyl-5-(oxan-4-yl)-1H-1,2,4-triazole?
3-cyclopentyl-5-(oxan-4-yl)-1H-1,2,4-triazole has a molecular weight of 221.30 g/mol, XLogP of 2.36, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopentyl-5-(oxan-4-yl)-1H-1,2,4-triazole is sourced from PubChem (CID 62906735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).