5-(2,2-difluoro-1-methoxyethyl)-1H-1,2,4-triazole

C5H7F2N3O — CID 66810085

IUPAC5-(2,2-difluoro-1-methoxyethyl)-1H-1,2,4-triazole
SMILESCOC(c1ncn[nH]1)C(F)F
InChIInChI=1S/C5H7F2N3O/c1-11-3(4(6)7)5-8-2-9-10-5/h2-4H,1H3,(H,8,9,10)
InChIKeyPBQPHDQLVKHKSV-UHFFFAOYSA-N
MW163.13 g/mol
LogP0.76
Rot. Bonds3

About 5-(2,2-difluoro-1-methoxyethyl)-1H-1,2,4-triazole

5-(2,2-difluoro-1-methoxyethyl)-1H-1,2,4-triazole (PubChem CID 66810085) has the molecular formula C5H7F2N3O and a molecular weight of 163.13 g/mol. Its IUPAC name is 5-(2,2-difluoro-1-methoxyethyl)-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-(2,2-difluoro-1-methoxyethyl)-1H-1,2,4-triazole
PubChem CID66810085
Molecular FormulaC5H7F2N3O
Molecular Weight163.13 g/mol
Exact Mass163.06
IUPAC Name5-(2,2-difluoro-1-methoxyethyl)-1H-1,2,4-triazole
SMILESCOC(c1ncn[nH]1)C(F)F
InChIInChI=1S/C5H7F2N3O/c1-11-3(4(6)7)5-8-2-9-10-5/h2-4H,1H3,(H,8,9,10)
InChIKeyPBQPHDQLVKHKSV-UHFFFAOYSA-N
XLogP0.76
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.13
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-(Methoxymethyl)-1H-1,2,4-triazole
CID 21443942
1-(4H-1,2,4-Triazol-3-yl)ethan-1-ol
CID 21187528
1-(4H-1,2,4-triazol-3-yl)ethan-1-ol hydrochloride
CID 126801829
1-(4H-1,2,4-Triazol-3-yl)propan-1-ol hydrochloride
CID 137964058
O-[(1S)-1-(1H-1,2,4-triazol-3-yl)ethyl]hydroxylamine dihydrochloride
CID 146075476
O-[(1R)-1-(1H-1,2,4-triazol-3-yl)ethyl]hydroxylamine dihydrochloride
CID 155819732
(1R)-1-(1H-1,2,4-triazol-3-yl)ethan-1-ol hydrochloride
CID 155822124
2,2,2-trifluoro-1-(1H-1,2,4-triazol-3-yl)ethan-1-ol
CID 66467463
5-(3-fluoro-1-methoxypropyl)-1H-1,2,4-triazole
CID 67570876
3-fluoro-1-(1H-1,2,4-triazol-5-yl)propan-1-ol
CID 67571305
1,1,1-trifluoro-2-(1H-1,2,4-triazol-5-yl)propan-2-ol
CID 83384919
2,2-difluoro-1-(1H-1,2,4-triazol-3-yl)ethan-1-ol
CID 131511741

Frequently Asked Questions

What is the IUPAC name of 5-(2,2-difluoro-1-methoxyethyl)-1H-1,2,4-triazole?
The IUPAC name of 5-(2,2-difluoro-1-methoxyethyl)-1H-1,2,4-triazole (CID 66810085) is 5-(2,2-difluoro-1-methoxyethyl)-1H-1,2,4-triazole.
What is the SMILES notation for 5-(2,2-difluoro-1-methoxyethyl)-1H-1,2,4-triazole?
The canonical SMILES for 5-(2,2-difluoro-1-methoxyethyl)-1H-1,2,4-triazole is COC(c1ncn[nH]1)C(F)F.
What is the InChIKey of 5-(2,2-difluoro-1-methoxyethyl)-1H-1,2,4-triazole?
The InChIKey is PBQPHDQLVKHKSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7F2N3O/c1-11-3(4(6)7)5-8-2-9-10-5/h2-4H,1H3,(H,8,9,10).
What are the key properties of 5-(2,2-difluoro-1-methoxyethyl)-1H-1,2,4-triazole?
5-(2,2-difluoro-1-methoxyethyl)-1H-1,2,4-triazole has a molecular weight of 163.13 g/mol, XLogP of 0.76, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,2-difluoro-1-methoxyethyl)-1H-1,2,4-triazole is sourced from PubChem (CID 66810085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).