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

C9H13F2N3O — CID 103213658

IUPAC4-cyclopropyl-3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-triazole
SMILESFC(F)COCCc1nncn1C1CC1
InChIInChI=1S/C9H13F2N3O/c10-8(11)5-15-4-3-9-13-12-6-14(9)7-1-2-7/h6-8H,1-5H2
InChIKeySYDDKXLXLNKQIM-UHFFFAOYSA-N
MW217.22 g/mol
LogP1.44
Rot. Bonds6

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

4-cyclopropyl-3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-triazole (PubChem CID 103213658) has the molecular formula C9H13F2N3O and a molecular weight of 217.22 g/mol. Its IUPAC name is 4-cyclopropyl-3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-triazole.

Molecular Properties

Compound Name4-cyclopropyl-3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-triazole
PubChem CID103213658
Molecular FormulaC9H13F2N3O
Molecular Weight217.22 g/mol
Exact Mass217.10
IUPAC Name4-cyclopropyl-3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-triazole
SMILESFC(F)COCCc1nncn1C1CC1
InChIInChI=1S/C9H13F2N3O/c10-8(11)5-15-4-3-9-13-12-6-14(9)7-1-2-7/h6-8H,1-5H2
InChIKeySYDDKXLXLNKQIM-UHFFFAOYSA-N
XLogP1.44
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.22
LogP ≤ 51.44
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

4-cyclopropyl-3-[(S)-fluoro(oxetan-3-yl)methyl]-1,2,4-triazole
CID 175875246
4-cyclopropyl-3-[(R)-fluoro(oxetan-3-yl)methyl]-1,2,4-triazole
CID 175875267
N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-(2,2,2-trifluoroethoxy)propan-1-amine
CID 62119200
N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-(2,2,2-trifluoroethoxy)propan-1-amine
CID 63332289
N-[[2-[3-(2,2,2-trifluoroethoxy)propyl]-1,2,4-triazol-3-yl]methyl]cyclopropanamine
CID 65648912
N-[[1-[3-(2,2,2-trifluoroethoxy)propyl]-1,2,4-triazol-3-yl]methyl]cyclopropanamine
CID 81672784
3-(Difluoromethyl)-1-(3-methoxypropyl)-1,2,4-triazole
CID 100760857
[4-Cyclopropyl-5-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-triazol-3-yl]methanol
CID 103213634
3-[2-(2,2-Difluoroethoxy)ethyl]-4-(2-methoxyethyl)-1,2,4-triazole
CID 103213652
4-Propan-2-yl-3-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole
CID 103213653
4-Propan-2-yl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole
CID 103213654
3-[2-(2,2-Difluoroethoxy)ethyl]-4-propan-2-yl-1,2,4-triazole
CID 103213655

Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-triazole?
The IUPAC name of 4-cyclopropyl-3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-triazole (CID 103213658) is 4-cyclopropyl-3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-triazole.
What is the SMILES notation for 4-cyclopropyl-3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-triazole?
The canonical SMILES for 4-cyclopropyl-3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-triazole is FC(F)COCCc1nncn1C1CC1.
What is the InChIKey of 4-cyclopropyl-3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-triazole?
The InChIKey is SYDDKXLXLNKQIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F2N3O/c10-8(11)5-15-4-3-9-13-12-6-14(9)7-1-2-7/h6-8H,1-5H2.
What are the key properties of 4-cyclopropyl-3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-triazole?
4-cyclopropyl-3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-triazole has a molecular weight of 217.22 g/mol, XLogP of 1.44, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-triazole is sourced from PubChem (CID 103213658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).