3-[chloro(difluoro)methyl]-N-[(4-chloro-2-fluorophenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxamide

C14H12Cl2F3N5O — CID 166272306

IUPAC3-[chloro(difluoro)methyl]-N-[(4-chloro-2-fluorophenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxamide
SMILESO=C(NCc1ccc(Cl)cc1F)N1CCn2c(nnc2C(F)(F)Cl)C1
InChIInChI=1S/C14H12Cl2F3N5O/c15-9-2-1-8(10(17)5-9)6-20-13(25)23-3-4-24-11(7-23)21-22-12(24)14(16,18)19/h1-2,5H,3-4,6-7H2,(H,20,25)
InChIKeyAWHZQLONLCAXOC-UHFFFAOYSA-N
MW394.18 g/mol
LogP3.08
Rot. Bonds3

About 3-[chloro(difluoro)methyl]-N-[(4-chloro-2-fluorophenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxamide

3-[chloro(difluoro)methyl]-N-[(4-chloro-2-fluorophenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxamide (PubChem CID 166272306) has the molecular formula C14H12Cl2F3N5O and a molecular weight of 394.18 g/mol. Its IUPAC name is 3-[chloro(difluoro)methyl]-N-[(4-chloro-2-fluorophenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxamide.

Molecular Properties

Compound Name3-[chloro(difluoro)methyl]-N-[(4-chloro-2-fluorophenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxamide
PubChem CID166272306
Molecular FormulaC14H12Cl2F3N5O
Molecular Weight394.18 g/mol
Exact Mass393.04
IUPAC Name3-[chloro(difluoro)methyl]-N-[(4-chloro-2-fluorophenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxamide
SMILESO=C(NCc1ccc(Cl)cc1F)N1CCn2c(nnc2C(F)(F)Cl)C1
InChIInChI=1S/C14H12Cl2F3N5O/c15-9-2-1-8(10(17)5-9)6-20-13(25)23-3-4-24-11(7-23)21-22-12(24)14(16,18)19/h1-2,5H,3-4,6-7H2,(H,20,25)
InChIKeyAWHZQLONLCAXOC-UHFFFAOYSA-N
XLogP3.08
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.18
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[chloro(difluoro)methyl]-N-[(4-chloro-2-fluorophenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxamide?
The IUPAC name of 3-[chloro(difluoro)methyl]-N-[(4-chloro-2-fluorophenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxamide (CID 166272306) is 3-[chloro(difluoro)methyl]-N-[(4-chloro-2-fluorophenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxamide.
What is the SMILES notation for 3-[chloro(difluoro)methyl]-N-[(4-chloro-2-fluorophenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxamide?
The canonical SMILES for 3-[chloro(difluoro)methyl]-N-[(4-chloro-2-fluorophenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxamide is O=C(NCc1ccc(Cl)cc1F)N1CCn2c(nnc2C(F)(F)Cl)C1.
What is the InChIKey of 3-[chloro(difluoro)methyl]-N-[(4-chloro-2-fluorophenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxamide?
The InChIKey is AWHZQLONLCAXOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Cl2F3N5O/c15-9-2-1-8(10(17)5-9)6-20-13(25)23-3-4-24-11(7-23)21-22-12(24)14(16,18)19/h1-2,5H,3-4,6-7H2,(H,20,25).
What are the key properties of 3-[chloro(difluoro)methyl]-N-[(4-chloro-2-fluorophenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxamide?
3-[chloro(difluoro)methyl]-N-[(4-chloro-2-fluorophenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxamide has a molecular weight of 394.18 g/mol, XLogP of 3.08, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[chloro(difluoro)methyl]-N-[(4-chloro-2-fluorophenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxamide is sourced from PubChem (CID 166272306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).