3-(3,5-dimethyl-1,2,4-triazol-1-yl)-4-propan-2-ylcyclohexan-1-ol

C13H23N3O — CID 165491155

IUPAC3-(3,5-dimethyl-1,2,4-triazol-1-yl)-4-propan-2-ylcyclohexan-1-ol
SMILESCc1nc(C)n(C2CC(O)CCC2C(C)C)n1
InChIInChI=1S/C13H23N3O/c1-8(2)12-6-5-11(17)7-13(12)16-10(4)14-9(3)15-16/h8,11-13,17H,5-7H2,1-4H3
InChIKeyMLQMEHJMLFIKSK-UHFFFAOYSA-N
MW237.35 g/mol
LogP2.25
Rot. Bonds2

About 3-(3,5-dimethyl-1,2,4-triazol-1-yl)-4-propan-2-ylcyclohexan-1-ol

3-(3,5-dimethyl-1,2,4-triazol-1-yl)-4-propan-2-ylcyclohexan-1-ol (PubChem CID 165491155) has the molecular formula C13H23N3O and a molecular weight of 237.35 g/mol. Its IUPAC name is 3-(3,5-dimethyl-1,2,4-triazol-1-yl)-4-propan-2-ylcyclohexan-1-ol.

Molecular Properties

Compound Name3-(3,5-dimethyl-1,2,4-triazol-1-yl)-4-propan-2-ylcyclohexan-1-ol
PubChem CID165491155
Molecular FormulaC13H23N3O
Molecular Weight237.35 g/mol
Exact Mass237.18
IUPAC Name3-(3,5-dimethyl-1,2,4-triazol-1-yl)-4-propan-2-ylcyclohexan-1-ol
SMILESCc1nc(C)n(C2CC(O)CCC2C(C)C)n1
InChIInChI=1S/C13H23N3O/c1-8(2)12-6-5-11(17)7-13(12)16-10(4)14-9(3)15-16/h8,11-13,17H,5-7H2,1-4H3
InChIKeyMLQMEHJMLFIKSK-UHFFFAOYSA-N
XLogP2.25
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.35
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethyl-1,2,4-triazol-1-yl)-4-propan-2-ylcyclohexan-1-ol?
The IUPAC name of 3-(3,5-dimethyl-1,2,4-triazol-1-yl)-4-propan-2-ylcyclohexan-1-ol (CID 165491155) is 3-(3,5-dimethyl-1,2,4-triazol-1-yl)-4-propan-2-ylcyclohexan-1-ol.
What is the SMILES notation for 3-(3,5-dimethyl-1,2,4-triazol-1-yl)-4-propan-2-ylcyclohexan-1-ol?
The canonical SMILES for 3-(3,5-dimethyl-1,2,4-triazol-1-yl)-4-propan-2-ylcyclohexan-1-ol is Cc1nc(C)n(C2CC(O)CCC2C(C)C)n1.
What is the InChIKey of 3-(3,5-dimethyl-1,2,4-triazol-1-yl)-4-propan-2-ylcyclohexan-1-ol?
The InChIKey is MLQMEHJMLFIKSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O/c1-8(2)12-6-5-11(17)7-13(12)16-10(4)14-9(3)15-16/h8,11-13,17H,5-7H2,1-4H3.
What are the key properties of 3-(3,5-dimethyl-1,2,4-triazol-1-yl)-4-propan-2-ylcyclohexan-1-ol?
3-(3,5-dimethyl-1,2,4-triazol-1-yl)-4-propan-2-ylcyclohexan-1-ol has a molecular weight of 237.35 g/mol, XLogP of 2.25, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethyl-1,2,4-triazol-1-yl)-4-propan-2-ylcyclohexan-1-ol is sourced from PubChem (CID 165491155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).