[5-(4-chloro-2,5-difluorophenyl)-4-ethyl-1,2,4-triazol-3-yl]methanol

C11H10ClF2N3O — CID 82774698

IUPAC[5-(4-chloro-2,5-difluorophenyl)-4-ethyl-1,2,4-triazol-3-yl]methanol
SMILESCCn1c(CO)nnc1-c1cc(F)c(Cl)cc1F
InChIInChI=1S/C11H10ClF2N3O/c1-2-17-10(5-18)15-16-11(17)6-3-9(14)7(12)4-8(6)13/h3-4,18H,2,5H2,1H3
InChIKeyQUGWWONVIUAUCE-UHFFFAOYSA-N
MW273.67 g/mol
LogP2.39
Rot. Bonds3

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

[5-(4-chloro-2,5-difluorophenyl)-4-ethyl-1,2,4-triazol-3-yl]methanol (PubChem CID 82774698) has the molecular formula C11H10ClF2N3O and a molecular weight of 273.67 g/mol. Its IUPAC name is [5-(4-chloro-2,5-difluorophenyl)-4-ethyl-1,2,4-triazol-3-yl]methanol.

Molecular Properties

Compound Name[5-(4-chloro-2,5-difluorophenyl)-4-ethyl-1,2,4-triazol-3-yl]methanol
PubChem CID82774698
Molecular FormulaC11H10ClF2N3O
Molecular Weight273.67 g/mol
Exact Mass273.05
IUPAC Name[5-(4-chloro-2,5-difluorophenyl)-4-ethyl-1,2,4-triazol-3-yl]methanol
SMILESCCn1c(CO)nnc1-c1cc(F)c(Cl)cc1F
InChIInChI=1S/C11H10ClF2N3O/c1-2-17-10(5-18)15-16-11(17)6-3-9(14)7(12)4-8(6)13/h3-4,18H,2,5H2,1H3
InChIKeyQUGWWONVIUAUCE-UHFFFAOYSA-N
XLogP2.39
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.67
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-(4-chloro-2,5-difluorophenyl)-4-ethyl-1,2,4-triazol-3-yl]methanol?
The IUPAC name of [5-(4-chloro-2,5-difluorophenyl)-4-ethyl-1,2,4-triazol-3-yl]methanol (CID 82774698) is [5-(4-chloro-2,5-difluorophenyl)-4-ethyl-1,2,4-triazol-3-yl]methanol.
What is the SMILES notation for [5-(4-chloro-2,5-difluorophenyl)-4-ethyl-1,2,4-triazol-3-yl]methanol?
The canonical SMILES for [5-(4-chloro-2,5-difluorophenyl)-4-ethyl-1,2,4-triazol-3-yl]methanol is CCn1c(CO)nnc1-c1cc(F)c(Cl)cc1F.
What is the InChIKey of [5-(4-chloro-2,5-difluorophenyl)-4-ethyl-1,2,4-triazol-3-yl]methanol?
The InChIKey is QUGWWONVIUAUCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClF2N3O/c1-2-17-10(5-18)15-16-11(17)6-3-9(14)7(12)4-8(6)13/h3-4,18H,2,5H2,1H3.
What are the key properties of [5-(4-chloro-2,5-difluorophenyl)-4-ethyl-1,2,4-triazol-3-yl]methanol?
[5-(4-chloro-2,5-difluorophenyl)-4-ethyl-1,2,4-triazol-3-yl]methanol has a molecular weight of 273.67 g/mol, XLogP of 2.39, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-chloro-2,5-difluorophenyl)-4-ethyl-1,2,4-triazol-3-yl]methanol is sourced from PubChem (CID 82774698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).