(2,4,6-trimethylcyclohexyl) 2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)acetate

C16H27N3O2 — CID 18739470

IUPAC(2,4,6-trimethylcyclohexyl) 2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)acetate
SMILESCC1CC(C)C(OC(=O)Cc2nc(C(C)C)n[nH]2)C(C)C1
InChIInChI=1S/C16H27N3O2/c1-9(2)16-17-13(18-19-16)8-14(20)21-15-11(4)6-10(3)7-12(15)5/h9-12,15H,6-8H2,1-5H3,(H,17,18,19)
InChIKeyMEWBDCFLUVMRBN-UHFFFAOYSA-N
MW293.41 g/mol
LogP3.08
Rot. Bonds4

About (2,4,6-trimethylcyclohexyl) 2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)acetate

(2,4,6-trimethylcyclohexyl) 2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)acetate (PubChem CID 18739470) has the molecular formula C16H27N3O2 and a molecular weight of 293.41 g/mol. Its IUPAC name is (2,4,6-trimethylcyclohexyl) 2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)acetate.

Molecular Properties

Compound Name(2,4,6-trimethylcyclohexyl) 2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)acetate
PubChem CID18739470
Molecular FormulaC16H27N3O2
Molecular Weight293.41 g/mol
Exact Mass293.21
IUPAC Name(2,4,6-trimethylcyclohexyl) 2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)acetate
SMILESCC1CC(C)C(OC(=O)Cc2nc(C(C)C)n[nH]2)C(C)C1
InChIInChI=1S/C16H27N3O2/c1-9(2)16-17-13(18-19-16)8-14(20)21-15-11(4)6-10(3)7-12(15)5/h9-12,15H,6-8H2,1-5H3,(H,17,18,19)
InChIKeyMEWBDCFLUVMRBN-UHFFFAOYSA-N
XLogP3.08
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2,4,6-trimethylcyclohexyl) 2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)acetate?
The IUPAC name of (2,4,6-trimethylcyclohexyl) 2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)acetate (CID 18739470) is (2,4,6-trimethylcyclohexyl) 2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)acetate.
What is the SMILES notation for (2,4,6-trimethylcyclohexyl) 2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)acetate?
The canonical SMILES for (2,4,6-trimethylcyclohexyl) 2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)acetate is CC1CC(C)C(OC(=O)Cc2nc(C(C)C)n[nH]2)C(C)C1.
What is the InChIKey of (2,4,6-trimethylcyclohexyl) 2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)acetate?
The InChIKey is MEWBDCFLUVMRBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O2/c1-9(2)16-17-13(18-19-16)8-14(20)21-15-11(4)6-10(3)7-12(15)5/h9-12,15H,6-8H2,1-5H3,(H,17,18,19).
What are the key properties of (2,4,6-trimethylcyclohexyl) 2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)acetate?
(2,4,6-trimethylcyclohexyl) 2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)acetate has a molecular weight of 293.41 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4,6-trimethylcyclohexyl) 2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)acetate is sourced from PubChem (CID 18739470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).