5-[4,4-dimethyl-1-(1H-1,2,4-triazol-5-yl)cyclohexyl]-1H-1,2,4-triazole

C12H18N6 — CID 155490265

IUPAC5-[4,4-dimethyl-1-(1H-1,2,4-triazol-5-yl)cyclohexyl]-1H-1,2,4-triazole
SMILESCC1(C)CCC(c2ncn[nH]2)(c2ncn[nH]2)CC1
InChIInChI=1S/C12H18N6/c1-11(2)3-5-12(6-4-11,9-13-7-15-17-9)10-14-8-16-18-10/h7-8H,3-6H2,1-2H3,(H,13,15,17)(H,14,16,18)
InChIKeyFQOCSZOIFMIMQM-UHFFFAOYSA-N
MW246.32 g/mol
LogP1.81
Rot. Bonds2

About 5-[4,4-dimethyl-1-(1H-1,2,4-triazol-5-yl)cyclohexyl]-1H-1,2,4-triazole

5-[4,4-dimethyl-1-(1H-1,2,4-triazol-5-yl)cyclohexyl]-1H-1,2,4-triazole (PubChem CID 155490265) has the molecular formula C12H18N6 and a molecular weight of 246.32 g/mol. Its IUPAC name is 5-[4,4-dimethyl-1-(1H-1,2,4-triazol-5-yl)cyclohexyl]-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-[4,4-dimethyl-1-(1H-1,2,4-triazol-5-yl)cyclohexyl]-1H-1,2,4-triazole
PubChem CID155490265
Molecular FormulaC12H18N6
Molecular Weight246.32 g/mol
Exact Mass246.16
IUPAC Name5-[4,4-dimethyl-1-(1H-1,2,4-triazol-5-yl)cyclohexyl]-1H-1,2,4-triazole
SMILESCC1(C)CCC(c2ncn[nH]2)(c2ncn[nH]2)CC1
InChIInChI=1S/C12H18N6/c1-11(2)3-5-12(6-4-11,9-13-7-15-17-9)10-14-8-16-18-10/h7-8H,3-6H2,1-2H3,(H,13,15,17)(H,14,16,18)
InChIKeyFQOCSZOIFMIMQM-UHFFFAOYSA-N
XLogP1.81
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.32
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[4,4-dimethyl-1-(1H-1,2,4-triazol-5-yl)cyclohexyl]-1H-1,2,4-triazole?
The IUPAC name of 5-[4,4-dimethyl-1-(1H-1,2,4-triazol-5-yl)cyclohexyl]-1H-1,2,4-triazole (CID 155490265) is 5-[4,4-dimethyl-1-(1H-1,2,4-triazol-5-yl)cyclohexyl]-1H-1,2,4-triazole.
What is the SMILES notation for 5-[4,4-dimethyl-1-(1H-1,2,4-triazol-5-yl)cyclohexyl]-1H-1,2,4-triazole?
The canonical SMILES for 5-[4,4-dimethyl-1-(1H-1,2,4-triazol-5-yl)cyclohexyl]-1H-1,2,4-triazole is CC1(C)CCC(c2ncn[nH]2)(c2ncn[nH]2)CC1.
What is the InChIKey of 5-[4,4-dimethyl-1-(1H-1,2,4-triazol-5-yl)cyclohexyl]-1H-1,2,4-triazole?
The InChIKey is FQOCSZOIFMIMQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N6/c1-11(2)3-5-12(6-4-11,9-13-7-15-17-9)10-14-8-16-18-10/h7-8H,3-6H2,1-2H3,(H,13,15,17)(H,14,16,18).
What are the key properties of 5-[4,4-dimethyl-1-(1H-1,2,4-triazol-5-yl)cyclohexyl]-1H-1,2,4-triazole?
5-[4,4-dimethyl-1-(1H-1,2,4-triazol-5-yl)cyclohexyl]-1H-1,2,4-triazole has a molecular weight of 246.32 g/mol, XLogP of 1.81, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4,4-dimethyl-1-(1H-1,2,4-triazol-5-yl)cyclohexyl]-1H-1,2,4-triazole is sourced from PubChem (CID 155490265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).