4-[(1R)-1-butoxyethyl]-1,2,4-triazole

C8H15N3O — CID 40535397

IUPAC4-[(1R)-1-butoxyethyl]-1,2,4-triazole
SMILESCCCCO[C@H](C)n1cnnc1
InChIInChI=1S/C8H15N3O/c1-3-4-5-12-8(2)11-6-9-10-7-11/h6-8H,3-5H2,1-2H3/t8-/m1/s1
InChIKeyCDFAHNFXMAVYNW-MRVPVSSYSA-N
MW169.23 g/mol
LogP1.61
Rot. Bonds5

About 4-[(1R)-1-butoxyethyl]-1,2,4-triazole

4-[(1R)-1-butoxyethyl]-1,2,4-triazole (PubChem CID 40535397) has the molecular formula C8H15N3O and a molecular weight of 169.23 g/mol. Its IUPAC name is 4-[(1R)-1-butoxyethyl]-1,2,4-triazole.

Molecular Properties

Compound Name4-[(1R)-1-butoxyethyl]-1,2,4-triazole
PubChem CID40535397
Molecular FormulaC8H15N3O
Molecular Weight169.23 g/mol
Exact Mass169.12
IUPAC Name4-[(1R)-1-butoxyethyl]-1,2,4-triazole
SMILESCCCCO[C@H](C)n1cnnc1
InChIInChI=1S/C8H15N3O/c1-3-4-5-12-8(2)11-6-9-10-7-11/h6-8H,3-5H2,1-2H3/t8-/m1/s1
InChIKeyCDFAHNFXMAVYNW-MRVPVSSYSA-N
XLogP1.61
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.23
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(1-propoxyethyl)imidazole
CID 174521679
1-propan-2-yloxybutane;zirconium
CID 174617524
methane;1-propan-2-yloxybutane
CID 158518476
(2S,3R)-3-(1,2,4-triazol-4-yl)nonan-2-ol
CID 10036067
4-(1-butoxyethyl)morpholine
CID 23336947
1-(1-butoxyethyl)pyrrolidine-2,5-dione
CID 24975057
2-butoxy-2-(dimethylamino)ethanol
CID 170554858
1,1,4,4-tetrabutoxybutane
CID 139887225
2-butoxyhexane;ethane
CID 144590910
1,1,3,3-tetrabutoxypropan-2-one
CID 546234
1-[(2S)-1-butoxypropan-2-yl]imidazole
CID 101426266
2-butoxy-4-chlorohexane
CID 165359330

Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-1-butoxyethyl]-1,2,4-triazole?
The IUPAC name of 4-[(1R)-1-butoxyethyl]-1,2,4-triazole (CID 40535397) is 4-[(1R)-1-butoxyethyl]-1,2,4-triazole.
What is the SMILES notation for 4-[(1R)-1-butoxyethyl]-1,2,4-triazole?
The canonical SMILES for 4-[(1R)-1-butoxyethyl]-1,2,4-triazole is CCCCO[C@H](C)n1cnnc1.
What is the InChIKey of 4-[(1R)-1-butoxyethyl]-1,2,4-triazole?
The InChIKey is CDFAHNFXMAVYNW-MRVPVSSYSA-N. The full InChI is InChI=1S/C8H15N3O/c1-3-4-5-12-8(2)11-6-9-10-7-11/h6-8H,3-5H2,1-2H3/t8-/m1/s1.
What are the key properties of 4-[(1R)-1-butoxyethyl]-1,2,4-triazole?
4-[(1R)-1-butoxyethyl]-1,2,4-triazole has a molecular weight of 169.23 g/mol, XLogP of 1.61, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R)-1-butoxyethyl]-1,2,4-triazole is sourced from PubChem (CID 40535397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).