5-[(1S)-1-(2,4-difluorophenoxy)ethyl]-1-ethyl-3-(2-methoxyethyl)-1,2,4-triazole

C15H19F2N3O2 — CID 97443900

IUPAC5-[(1S)-1-(2,4-difluorophenoxy)ethyl]-1-ethyl-3-(2-methoxyethyl)-1,2,4-triazole
SMILESCCn1nc(CCOC)nc1[C@H](C)Oc1ccc(F)cc1F
InChIInChI=1S/C15H19F2N3O2/c1-4-20-15(18-14(19-20)7-8-21-3)10(2)22-13-6-5-11(16)9-12(13)17/h5-6,9-10H,4,7-8H2,1-3H3/t10-/m0/s1
InChIKeyXSRYGKNDKYVAFC-JTQLQIEISA-N
MW311.33 g/mol
LogP2.91
Rot. Bonds7

About 5-[(1S)-1-(2,4-difluorophenoxy)ethyl]-1-ethyl-3-(2-methoxyethyl)-1,2,4-triazole

5-[(1S)-1-(2,4-difluorophenoxy)ethyl]-1-ethyl-3-(2-methoxyethyl)-1,2,4-triazole (PubChem CID 97443900) has the molecular formula C15H19F2N3O2 and a molecular weight of 311.33 g/mol. Its IUPAC name is 5-[(1S)-1-(2,4-difluorophenoxy)ethyl]-1-ethyl-3-(2-methoxyethyl)-1,2,4-triazole.

Molecular Properties

Compound Name5-[(1S)-1-(2,4-difluorophenoxy)ethyl]-1-ethyl-3-(2-methoxyethyl)-1,2,4-triazole
PubChem CID97443900
Molecular FormulaC15H19F2N3O2
Molecular Weight311.33 g/mol
Exact Mass311.14
IUPAC Name5-[(1S)-1-(2,4-difluorophenoxy)ethyl]-1-ethyl-3-(2-methoxyethyl)-1,2,4-triazole
SMILESCCn1nc(CCOC)nc1[C@H](C)Oc1ccc(F)cc1F
InChIInChI=1S/C15H19F2N3O2/c1-4-20-15(18-14(19-20)7-8-21-3)10(2)22-13-6-5-11(16)9-12(13)17/h5-6,9-10H,4,7-8H2,1-3H3/t10-/m0/s1
InChIKeyXSRYGKNDKYVAFC-JTQLQIEISA-N
XLogP2.91
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.33
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(1S)-1-(2,4-difluorophenoxy)ethyl]-1-ethyl-3-(2-methoxyethyl)-1,2,4-triazole?
The IUPAC name of 5-[(1S)-1-(2,4-difluorophenoxy)ethyl]-1-ethyl-3-(2-methoxyethyl)-1,2,4-triazole (CID 97443900) is 5-[(1S)-1-(2,4-difluorophenoxy)ethyl]-1-ethyl-3-(2-methoxyethyl)-1,2,4-triazole.
What is the SMILES notation for 5-[(1S)-1-(2,4-difluorophenoxy)ethyl]-1-ethyl-3-(2-methoxyethyl)-1,2,4-triazole?
The canonical SMILES for 5-[(1S)-1-(2,4-difluorophenoxy)ethyl]-1-ethyl-3-(2-methoxyethyl)-1,2,4-triazole is CCn1nc(CCOC)nc1[C@H](C)Oc1ccc(F)cc1F.
What is the InChIKey of 5-[(1S)-1-(2,4-difluorophenoxy)ethyl]-1-ethyl-3-(2-methoxyethyl)-1,2,4-triazole?
The InChIKey is XSRYGKNDKYVAFC-JTQLQIEISA-N. The full InChI is InChI=1S/C15H19F2N3O2/c1-4-20-15(18-14(19-20)7-8-21-3)10(2)22-13-6-5-11(16)9-12(13)17/h5-6,9-10H,4,7-8H2,1-3H3/t10-/m0/s1.
What are the key properties of 5-[(1S)-1-(2,4-difluorophenoxy)ethyl]-1-ethyl-3-(2-methoxyethyl)-1,2,4-triazole?
5-[(1S)-1-(2,4-difluorophenoxy)ethyl]-1-ethyl-3-(2-methoxyethyl)-1,2,4-triazole has a molecular weight of 311.33 g/mol, XLogP of 2.91, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1S)-1-(2,4-difluorophenoxy)ethyl]-1-ethyl-3-(2-methoxyethyl)-1,2,4-triazole is sourced from PubChem (CID 97443900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).