5-[4-(methoxymethyl)octan-3-yl]-1H-1,2,4-triazole

C12H23N3O — CID 141199487

IUPAC5-[4-(methoxymethyl)octan-3-yl]-1H-1,2,4-triazole
SMILESCCCCC(COC)C(CC)c1ncn[nH]1
InChIInChI=1S/C12H23N3O/c1-4-6-7-10(8-16-3)11(5-2)12-13-9-14-15-12/h9-11H,4-8H2,1-3H3,(H,13,14,15)
InChIKeyFEOWWEPPALTRHE-UHFFFAOYSA-N
MW225.34 g/mol
LogP2.75
Rot. Bonds8

About 5-[4-(methoxymethyl)octan-3-yl]-1H-1,2,4-triazole

5-[4-(methoxymethyl)octan-3-yl]-1H-1,2,4-triazole (PubChem CID 141199487) has the molecular formula C12H23N3O and a molecular weight of 225.34 g/mol. Its IUPAC name is 5-[4-(methoxymethyl)octan-3-yl]-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-[4-(methoxymethyl)octan-3-yl]-1H-1,2,4-triazole
PubChem CID141199487
Molecular FormulaC12H23N3O
Molecular Weight225.34 g/mol
Exact Mass225.18
IUPAC Name5-[4-(methoxymethyl)octan-3-yl]-1H-1,2,4-triazole
SMILESCCCCC(COC)C(CC)c1ncn[nH]1
InChIInChI=1S/C12H23N3O/c1-4-6-7-10(8-16-3)11(5-2)12-13-9-14-15-12/h9-11H,4-8H2,1-3H3,(H,13,14,15)
InChIKeyFEOWWEPPALTRHE-UHFFFAOYSA-N
XLogP2.75
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.34
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-[2-(oxan-4-yl)ethyl]-1H-1,2,4-triazole
CID 57093227
5-[3-(oxan-3-yl)propyl]-1H-1,2,4-triazole
CID 57175526
5-(4-propan-2-ylcyclohexyl)-1H-1,2,4-triazole
CID 57639468
5-heptan-2-yl-1H-1,2,4-triazole
CID 67870833
3-(oxan-4-yl)-1H-1,2,4-triazole
CID 91375415
5-(oxan-3-ylmethyl)-1H-1,2,4-triazole
CID 118564359
5-(2-methylheptan-3-yl)-1H-1,2,4-triazole
CID 122598622
5-[(3S)-2-methylheptan-3-yl]-1H-1,2,4-triazole
CID 122598632
5-heptan-3-yl-1H-1,2,4-triazole
CID 131982965
5-undecan-5-yl-1H-1,2,4-triazole
CID 132133578
5-(2-hexylnonyl)-1H-1,2,4-triazole
CID 134339587
5-(2-heptylnonyl)-1H-1,2,4-triazole
CID 134339616

Frequently Asked Questions

What is the IUPAC name of 5-[4-(methoxymethyl)octan-3-yl]-1H-1,2,4-triazole?
The IUPAC name of 5-[4-(methoxymethyl)octan-3-yl]-1H-1,2,4-triazole (CID 141199487) is 5-[4-(methoxymethyl)octan-3-yl]-1H-1,2,4-triazole.
What is the SMILES notation for 5-[4-(methoxymethyl)octan-3-yl]-1H-1,2,4-triazole?
The canonical SMILES for 5-[4-(methoxymethyl)octan-3-yl]-1H-1,2,4-triazole is CCCCC(COC)C(CC)c1ncn[nH]1.
What is the InChIKey of 5-[4-(methoxymethyl)octan-3-yl]-1H-1,2,4-triazole?
The InChIKey is FEOWWEPPALTRHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O/c1-4-6-7-10(8-16-3)11(5-2)12-13-9-14-15-12/h9-11H,4-8H2,1-3H3,(H,13,14,15).
What are the key properties of 5-[4-(methoxymethyl)octan-3-yl]-1H-1,2,4-triazole?
5-[4-(methoxymethyl)octan-3-yl]-1H-1,2,4-triazole has a molecular weight of 225.34 g/mol, XLogP of 2.75, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(methoxymethyl)octan-3-yl]-1H-1,2,4-triazole is sourced from PubChem (CID 141199487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).