3-[2-(2,2-difluoroethoxy)ethyl]-4-propyl-1,2,4-triazole

C9H15F2N3O — CID 103213666

IUPAC3-[2-(2,2-difluoroethoxy)ethyl]-4-propyl-1,2,4-triazole
SMILESCCCn1cnnc1CCOCC(F)F
InChIInChI=1S/C9H15F2N3O/c1-2-4-14-7-12-13-9(14)3-5-15-6-8(10)11/h7-8H,2-6H2,1H3
InChIKeyYBXITYVKAVHIHK-UHFFFAOYSA-N
MW219.23 g/mol
LogP1.51
Rot. Bonds7

About 3-[2-(2,2-difluoroethoxy)ethyl]-4-propyl-1,2,4-triazole

3-[2-(2,2-difluoroethoxy)ethyl]-4-propyl-1,2,4-triazole (PubChem CID 103213666) has the molecular formula C9H15F2N3O and a molecular weight of 219.23 g/mol. Its IUPAC name is 3-[2-(2,2-difluoroethoxy)ethyl]-4-propyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[2-(2,2-difluoroethoxy)ethyl]-4-propyl-1,2,4-triazole
PubChem CID103213666
Molecular FormulaC9H15F2N3O
Molecular Weight219.23 g/mol
Exact Mass219.12
IUPAC Name3-[2-(2,2-difluoroethoxy)ethyl]-4-propyl-1,2,4-triazole
SMILESCCCn1cnnc1CCOCC(F)F
InChIInChI=1S/C9H15F2N3O/c1-2-4-14-7-12-13-9(14)3-5-15-6-8(10)11/h7-8H,2-6H2,1H3
InChIKeyYBXITYVKAVHIHK-UHFFFAOYSA-N
XLogP1.51
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.23
LogP ≤ 51.51
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

3-(2-ethoxyethyl)-4-(2-methoxyethyl)-1,2,4-triazole
CID 115393769
[5-[2-(2,2-difluoroethoxy)ethyl]-4-propyl-1,2,4-triazol-3-yl]methanamine
CID 103213778
4-(2-methoxyethyl)-3-propyl-1,2,4-triazole
CID 115393557
3-(propan-2-yloxymethyl)-4-propyl-1,2,4-triazole
CID 112605961
N-methyl-3-(4-propyl-1,2,4-triazol-3-yl)propan-1-amine
CID 62692198
2-methyl-4-(4-propyl-1,2,4-triazol-3-yl)butan-2-amine
CID 62694477
N-propan-2-yl-3-(4-propyl-1,2,4-triazol-3-yl)propan-1-amine
CID 62694659
4-(2-methoxyethyl)-3-pentyl-1,2,4-triazole
CID 115393653
2-methoxy-3-(4-propyl-1,2,4-triazol-3-yl)propan-1-amine
CID 103160297
3-(2-cyclohexylethyl)-4-propyl-1,2,4-triazole
CID 115395107
3-(methylsulfonylmethyl)-4-propyl-1,2,4-triazole
CID 115395149
N-[(4-propyl-1,2,4-triazol-3-yl)methyl]butan-2-amine
CID 62694664

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,2-difluoroethoxy)ethyl]-4-propyl-1,2,4-triazole?
The IUPAC name of 3-[2-(2,2-difluoroethoxy)ethyl]-4-propyl-1,2,4-triazole (CID 103213666) is 3-[2-(2,2-difluoroethoxy)ethyl]-4-propyl-1,2,4-triazole.
What is the SMILES notation for 3-[2-(2,2-difluoroethoxy)ethyl]-4-propyl-1,2,4-triazole?
The canonical SMILES for 3-[2-(2,2-difluoroethoxy)ethyl]-4-propyl-1,2,4-triazole is CCCn1cnnc1CCOCC(F)F.
What is the InChIKey of 3-[2-(2,2-difluoroethoxy)ethyl]-4-propyl-1,2,4-triazole?
The InChIKey is YBXITYVKAVHIHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F2N3O/c1-2-4-14-7-12-13-9(14)3-5-15-6-8(10)11/h7-8H,2-6H2,1H3.
What are the key properties of 3-[2-(2,2-difluoroethoxy)ethyl]-4-propyl-1,2,4-triazole?
3-[2-(2,2-difluoroethoxy)ethyl]-4-propyl-1,2,4-triazole has a molecular weight of 219.23 g/mol, XLogP of 1.51, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,2-difluoroethoxy)ethyl]-4-propyl-1,2,4-triazole is sourced from PubChem (CID 103213666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).