1-(cyclohexylmethyl)-5-(oxan-2-yl)-3-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazole

C17H26N6O — CID 72896195

IUPAC1-(cyclohexylmethyl)-5-(oxan-2-yl)-3-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazole
SMILESc1ncn(Cc2nc(C3CCCCO3)n(CC3CCCCC3)n2)n1
InChIInChI=1S/C17H26N6O/c1-2-6-14(7-3-1)10-23-17(15-8-4-5-9-24-15)20-16(21-23)11-22-13-18-12-19-22/h12-15H,1-11H2
InChIKeyXQSQJAKKIXTASY-UHFFFAOYSA-N
MW330.44 g/mol
LogP2.74
Rot. Bonds5

About 1-(cyclohexylmethyl)-5-(oxan-2-yl)-3-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazole

1-(cyclohexylmethyl)-5-(oxan-2-yl)-3-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazole (PubChem CID 72896195) has the molecular formula C17H26N6O and a molecular weight of 330.44 g/mol. Its IUPAC name is 1-(cyclohexylmethyl)-5-(oxan-2-yl)-3-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazole.

Molecular Properties

Compound Name1-(cyclohexylmethyl)-5-(oxan-2-yl)-3-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazole
PubChem CID72896195
Molecular FormulaC17H26N6O
Molecular Weight330.44 g/mol
Exact Mass330.22
IUPAC Name1-(cyclohexylmethyl)-5-(oxan-2-yl)-3-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazole
SMILESc1ncn(Cc2nc(C3CCCCO3)n(CC3CCCCC3)n2)n1
InChIInChI=1S/C17H26N6O/c1-2-6-14(7-3-1)10-23-17(15-8-4-5-9-24-15)20-16(21-23)11-22-13-18-12-19-22/h12-15H,1-11H2
InChIKeyXQSQJAKKIXTASY-UHFFFAOYSA-N
XLogP2.74
TPSA70.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.44
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(cyclohexylmethyl)-5-(oxan-2-yl)-3-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazole?
The IUPAC name of 1-(cyclohexylmethyl)-5-(oxan-2-yl)-3-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazole (CID 72896195) is 1-(cyclohexylmethyl)-5-(oxan-2-yl)-3-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazole.
What is the SMILES notation for 1-(cyclohexylmethyl)-5-(oxan-2-yl)-3-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazole?
The canonical SMILES for 1-(cyclohexylmethyl)-5-(oxan-2-yl)-3-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazole is c1ncn(Cc2nc(C3CCCCO3)n(CC3CCCCC3)n2)n1.
What is the InChIKey of 1-(cyclohexylmethyl)-5-(oxan-2-yl)-3-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazole?
The InChIKey is XQSQJAKKIXTASY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N6O/c1-2-6-14(7-3-1)10-23-17(15-8-4-5-9-24-15)20-16(21-23)11-22-13-18-12-19-22/h12-15H,1-11H2.
What are the key properties of 1-(cyclohexylmethyl)-5-(oxan-2-yl)-3-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazole?
1-(cyclohexylmethyl)-5-(oxan-2-yl)-3-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazole has a molecular weight of 330.44 g/mol, XLogP of 2.74, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclohexylmethyl)-5-(oxan-2-yl)-3-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazole is sourced from PubChem (CID 72896195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).