5-[[4-(methoxymethyl)-2,6-dimethylcyclohexyl]methyl]-3-propan-2-yl-1H-1,2,4-triazole

C16H29N3O — CID 20751818

IUPAC5-[[4-(methoxymethyl)-2,6-dimethylcyclohexyl]methyl]-3-propan-2-yl-1H-1,2,4-triazole
SMILESCOCC1CC(C)C(Cc2nc(C(C)C)n[nH]2)C(C)C1
InChIInChI=1S/C16H29N3O/c1-10(2)16-17-15(18-19-16)8-14-11(3)6-13(9-20-5)7-12(14)4/h10-14H,6-9H2,1-5H3,(H,17,18,19)
InChIKeyQBRHLYLUPLEPCX-UHFFFAOYSA-N
MW279.43 g/mol
LogP3.42
Rot. Bonds5

About 5-[[4-(methoxymethyl)-2,6-dimethylcyclohexyl]methyl]-3-propan-2-yl-1H-1,2,4-triazole

5-[[4-(methoxymethyl)-2,6-dimethylcyclohexyl]methyl]-3-propan-2-yl-1H-1,2,4-triazole (PubChem CID 20751818) has the molecular formula C16H29N3O and a molecular weight of 279.43 g/mol. Its IUPAC name is 5-[[4-(methoxymethyl)-2,6-dimethylcyclohexyl]methyl]-3-propan-2-yl-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-[[4-(methoxymethyl)-2,6-dimethylcyclohexyl]methyl]-3-propan-2-yl-1H-1,2,4-triazole
PubChem CID20751818
Molecular FormulaC16H29N3O
Molecular Weight279.43 g/mol
Exact Mass279.23
IUPAC Name5-[[4-(methoxymethyl)-2,6-dimethylcyclohexyl]methyl]-3-propan-2-yl-1H-1,2,4-triazole
SMILESCOCC1CC(C)C(Cc2nc(C(C)C)n[nH]2)C(C)C1
InChIInChI=1S/C16H29N3O/c1-10(2)16-17-15(18-19-16)8-14-11(3)6-13(9-20-5)7-12(14)4/h10-14H,6-9H2,1-5H3,(H,17,18,19)
InChIKeyQBRHLYLUPLEPCX-UHFFFAOYSA-N
XLogP3.42
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.43
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-(methoxymethyl)-2,6-dimethylcyclohexyl]methyl]-3-propan-2-yl-1H-1,2,4-triazole?
The IUPAC name of 5-[[4-(methoxymethyl)-2,6-dimethylcyclohexyl]methyl]-3-propan-2-yl-1H-1,2,4-triazole (CID 20751818) is 5-[[4-(methoxymethyl)-2,6-dimethylcyclohexyl]methyl]-3-propan-2-yl-1H-1,2,4-triazole.
What is the SMILES notation for 5-[[4-(methoxymethyl)-2,6-dimethylcyclohexyl]methyl]-3-propan-2-yl-1H-1,2,4-triazole?
The canonical SMILES for 5-[[4-(methoxymethyl)-2,6-dimethylcyclohexyl]methyl]-3-propan-2-yl-1H-1,2,4-triazole is COCC1CC(C)C(Cc2nc(C(C)C)n[nH]2)C(C)C1.
What is the InChIKey of 5-[[4-(methoxymethyl)-2,6-dimethylcyclohexyl]methyl]-3-propan-2-yl-1H-1,2,4-triazole?
The InChIKey is QBRHLYLUPLEPCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N3O/c1-10(2)16-17-15(18-19-16)8-14-11(3)6-13(9-20-5)7-12(14)4/h10-14H,6-9H2,1-5H3,(H,17,18,19).
What are the key properties of 5-[[4-(methoxymethyl)-2,6-dimethylcyclohexyl]methyl]-3-propan-2-yl-1H-1,2,4-triazole?
5-[[4-(methoxymethyl)-2,6-dimethylcyclohexyl]methyl]-3-propan-2-yl-1H-1,2,4-triazole has a molecular weight of 279.43 g/mol, XLogP of 3.42, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(methoxymethyl)-2,6-dimethylcyclohexyl]methyl]-3-propan-2-yl-1H-1,2,4-triazole is sourced from PubChem (CID 20751818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).