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

C12H19N3O — CID 61337350

IUPAC3-cyclohexyl-5-(oxolan-2-yl)-1H-1,2,4-triazole
SMILESC1CCC(c2n[nH]c(C3CCCO3)n2)CC1
InChIInChI=1S/C12H19N3O/c1-2-5-9(6-3-1)11-13-12(15-14-11)10-7-4-8-16-10/h9-10H,1-8H2,(H,13,14,15)
InChIKeyKKZWOADHBONAKC-UHFFFAOYSA-N
MW221.30 g/mol
LogP2.70
Rot. Bonds2

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

3-cyclohexyl-5-(oxolan-2-yl)-1H-1,2,4-triazole (PubChem CID 61337350) has the molecular formula C12H19N3O and a molecular weight of 221.30 g/mol. Its IUPAC name is 3-cyclohexyl-5-(oxolan-2-yl)-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-cyclohexyl-5-(oxolan-2-yl)-1H-1,2,4-triazole
PubChem CID61337350
Molecular FormulaC12H19N3O
Molecular Weight221.30 g/mol
Exact Mass221.15
IUPAC Name3-cyclohexyl-5-(oxolan-2-yl)-1H-1,2,4-triazole
SMILESC1CCC(c2n[nH]c(C3CCCO3)n2)CC1
InChIInChI=1S/C12H19N3O/c1-2-5-9(6-3-1)11-13-12(15-14-11)10-7-4-8-16-10/h9-10H,1-8H2,(H,13,14,15)
InChIKeyKKZWOADHBONAKC-UHFFFAOYSA-N
XLogP2.70
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 ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-5-(oxolan-2-yl)-1H-1,2,4-triazole?
The IUPAC name of 3-cyclohexyl-5-(oxolan-2-yl)-1H-1,2,4-triazole (CID 61337350) is 3-cyclohexyl-5-(oxolan-2-yl)-1H-1,2,4-triazole.
What is the SMILES notation for 3-cyclohexyl-5-(oxolan-2-yl)-1H-1,2,4-triazole?
The canonical SMILES for 3-cyclohexyl-5-(oxolan-2-yl)-1H-1,2,4-triazole is C1CCC(c2n[nH]c(C3CCCO3)n2)CC1.
What is the InChIKey of 3-cyclohexyl-5-(oxolan-2-yl)-1H-1,2,4-triazole?
The InChIKey is KKZWOADHBONAKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O/c1-2-5-9(6-3-1)11-13-12(15-14-11)10-7-4-8-16-10/h9-10H,1-8H2,(H,13,14,15).
What are the key properties of 3-cyclohexyl-5-(oxolan-2-yl)-1H-1,2,4-triazole?
3-cyclohexyl-5-(oxolan-2-yl)-1H-1,2,4-triazole has a molecular weight of 221.30 g/mol, XLogP of 2.70, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-5-(oxolan-2-yl)-1H-1,2,4-triazole is sourced from PubChem (CID 61337350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).