1-(2-chloro-6-fluorophenyl)-2-[5-(2-ethyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)-2-nitrophenyl]ethanol

C22H18ClFN6O3 — CID 67042492

IUPAC1-(2-chloro-6-fluorophenyl)-2-[5-(2-ethyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)-2-nitrophenyl]ethanol
SMILESCCn1nc(-c2cnccn2)nc1-c1ccc([N+](=O)[O-])c(CC(O)c2c(F)cccc2Cl)c1
InChIInChI=1S/C22H18ClFN6O3/c1-2-29-22(27-21(28-29)17-12-25-8-9-26-17)13-6-7-18(30(32)33)14(10-13)11-19(31)20-15(23)4-3-5-16(20)24/h3-10,12,19,31H,2,11H2,1H3
InChIKeyIQPLEARHAZKLNC-UHFFFAOYSA-N
MW468.88 g/mol
LogP4.40
Rot. Bonds7

About 1-(2-chloro-6-fluorophenyl)-2-[5-(2-ethyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)-2-nitrophenyl]ethanol

1-(2-chloro-6-fluorophenyl)-2-[5-(2-ethyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)-2-nitrophenyl]ethanol (PubChem CID 67042492) has the molecular formula C22H18ClFN6O3 and a molecular weight of 468.88 g/mol. Its IUPAC name is 1-(2-chloro-6-fluorophenyl)-2-[5-(2-ethyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)-2-nitrophenyl]ethanol.

Molecular Properties

Compound Name1-(2-chloro-6-fluorophenyl)-2-[5-(2-ethyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)-2-nitrophenyl]ethanol
PubChem CID67042492
Molecular FormulaC22H18ClFN6O3
Molecular Weight468.88 g/mol
Exact Mass468.11
IUPAC Name1-(2-chloro-6-fluorophenyl)-2-[5-(2-ethyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)-2-nitrophenyl]ethanol
SMILESCCn1nc(-c2cnccn2)nc1-c1ccc([N+](=O)[O-])c(CC(O)c2c(F)cccc2Cl)c1
InChIInChI=1S/C22H18ClFN6O3/c1-2-29-22(27-21(28-29)17-12-25-8-9-26-17)13-6-7-18(30(32)33)14(10-13)11-19(31)20-15(23)4-3-5-16(20)24/h3-10,12,19,31H,2,11H2,1H3
InChIKeyIQPLEARHAZKLNC-UHFFFAOYSA-N
XLogP4.40
TPSA119.86 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.88
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-6-fluorophenyl)-2-[5-(2-ethyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)-2-nitrophenyl]ethanol?
The IUPAC name of 1-(2-chloro-6-fluorophenyl)-2-[5-(2-ethyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)-2-nitrophenyl]ethanol (CID 67042492) is 1-(2-chloro-6-fluorophenyl)-2-[5-(2-ethyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)-2-nitrophenyl]ethanol.
What is the SMILES notation for 1-(2-chloro-6-fluorophenyl)-2-[5-(2-ethyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)-2-nitrophenyl]ethanol?
The canonical SMILES for 1-(2-chloro-6-fluorophenyl)-2-[5-(2-ethyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)-2-nitrophenyl]ethanol is CCn1nc(-c2cnccn2)nc1-c1ccc([N+](=O)[O-])c(CC(O)c2c(F)cccc2Cl)c1.
What is the InChIKey of 1-(2-chloro-6-fluorophenyl)-2-[5-(2-ethyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)-2-nitrophenyl]ethanol?
The InChIKey is IQPLEARHAZKLNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClFN6O3/c1-2-29-22(27-21(28-29)17-12-25-8-9-26-17)13-6-7-18(30(32)33)14(10-13)11-19(31)20-15(23)4-3-5-16(20)24/h3-10,12,19,31H,2,11H2,1H3.
What are the key properties of 1-(2-chloro-6-fluorophenyl)-2-[5-(2-ethyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)-2-nitrophenyl]ethanol?
1-(2-chloro-6-fluorophenyl)-2-[5-(2-ethyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)-2-nitrophenyl]ethanol has a molecular weight of 468.88 g/mol, XLogP of 4.40, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-6-fluorophenyl)-2-[5-(2-ethyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)-2-nitrophenyl]ethanol is sourced from PubChem (CID 67042492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).