[4-cyclopropyl-5-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-triazol-3-yl]methanol

C10H15F2N3O2 — CID 103213634

IUPAC[4-cyclopropyl-5-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-triazol-3-yl]methanol
SMILESOCc1nnc(CCOCC(F)F)n1C1CC1
InChIInChI=1S/C10H15F2N3O2/c11-8(12)6-17-4-3-9-13-14-10(5-16)15(9)7-1-2-7/h7-8,16H,1-6H2
InChIKeyBBQGKXQPOJDIKP-UHFFFAOYSA-N
MW247.24 g/mol
LogP0.93
Rot. Bonds7

About [4-cyclopropyl-5-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-triazol-3-yl]methanol

[4-cyclopropyl-5-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-triazol-3-yl]methanol (PubChem CID 103213634) has the molecular formula C10H15F2N3O2 and a molecular weight of 247.24 g/mol. Its IUPAC name is [4-cyclopropyl-5-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-triazol-3-yl]methanol.

Molecular Properties

Compound Name[4-cyclopropyl-5-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-triazol-3-yl]methanol
PubChem CID103213634
Molecular FormulaC10H15F2N3O2
Molecular Weight247.24 g/mol
Exact Mass247.11
IUPAC Name[4-cyclopropyl-5-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-triazol-3-yl]methanol
SMILESOCc1nnc(CCOCC(F)F)n1C1CC1
InChIInChI=1S/C10H15F2N3O2/c11-8(12)6-17-4-3-9-13-14-10(5-16)15(9)7-1-2-7/h7-8,16H,1-6H2
InChIKeyBBQGKXQPOJDIKP-UHFFFAOYSA-N
XLogP0.93
TPSA60.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.24
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-cyclopropyl-5-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-triazol-3-yl]methanol?
The IUPAC name of [4-cyclopropyl-5-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-triazol-3-yl]methanol (CID 103213634) is [4-cyclopropyl-5-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-triazol-3-yl]methanol.
What is the SMILES notation for [4-cyclopropyl-5-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-triazol-3-yl]methanol?
The canonical SMILES for [4-cyclopropyl-5-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-triazol-3-yl]methanol is OCc1nnc(CCOCC(F)F)n1C1CC1.
What is the InChIKey of [4-cyclopropyl-5-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-triazol-3-yl]methanol?
The InChIKey is BBQGKXQPOJDIKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F2N3O2/c11-8(12)6-17-4-3-9-13-14-10(5-16)15(9)7-1-2-7/h7-8,16H,1-6H2.
What are the key properties of [4-cyclopropyl-5-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-triazol-3-yl]methanol?
[4-cyclopropyl-5-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-triazol-3-yl]methanol has a molecular weight of 247.24 g/mol, XLogP of 0.93, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-cyclopropyl-5-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-triazol-3-yl]methanol is sourced from PubChem (CID 103213634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).