3-[chloro(difluoro)methyl]-6-(2-methyl-4-propan-2-yloxyphenyl)-[1,2,4]triazolo[4,3-a]pyrazine

C16H15ClF2N4O — CID 146470274

IUPAC3-[chloro(difluoro)methyl]-6-(2-methyl-4-propan-2-yloxyphenyl)-[1,2,4]triazolo[4,3-a]pyrazine
SMILESCc1cc(OC(C)C)ccc1-c1cn2c(C(F)(F)Cl)nnc2cn1
InChIInChI=1S/C16H15ClF2N4O/c1-9(2)24-11-4-5-12(10(3)6-11)13-8-23-14(7-20-13)21-22-15(23)16(17,18)19/h4-9H,1-3H3
InChIKeyUOLZPYPGMYKLGC-UHFFFAOYSA-N
MW352.77 g/mol
LogP4.18
Rot. Bonds4

About 3-[chloro(difluoro)methyl]-6-(2-methyl-4-propan-2-yloxyphenyl)-[1,2,4]triazolo[4,3-a]pyrazine

3-[chloro(difluoro)methyl]-6-(2-methyl-4-propan-2-yloxyphenyl)-[1,2,4]triazolo[4,3-a]pyrazine (PubChem CID 146470274) has the molecular formula C16H15ClF2N4O and a molecular weight of 352.77 g/mol. Its IUPAC name is 3-[chloro(difluoro)methyl]-6-(2-methyl-4-propan-2-yloxyphenyl)-[1,2,4]triazolo[4,3-a]pyrazine.

Molecular Properties

Compound Name3-[chloro(difluoro)methyl]-6-(2-methyl-4-propan-2-yloxyphenyl)-[1,2,4]triazolo[4,3-a]pyrazine
PubChem CID146470274
Molecular FormulaC16H15ClF2N4O
Molecular Weight352.77 g/mol
Exact Mass352.09
IUPAC Name3-[chloro(difluoro)methyl]-6-(2-methyl-4-propan-2-yloxyphenyl)-[1,2,4]triazolo[4,3-a]pyrazine
SMILESCc1cc(OC(C)C)ccc1-c1cn2c(C(F)(F)Cl)nnc2cn1
InChIInChI=1S/C16H15ClF2N4O/c1-9(2)24-11-4-5-12(10(3)6-11)13-8-23-14(7-20-13)21-22-15(23)16(17,18)19/h4-9H,1-3H3
InChIKeyUOLZPYPGMYKLGC-UHFFFAOYSA-N
XLogP4.18
TPSA52.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.77
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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]-6-(2-methyl-4-propan-2-yloxyphenyl)-[1,2,4]triazolo[4,3-a]pyrazine?
The IUPAC name of 3-[chloro(difluoro)methyl]-6-(2-methyl-4-propan-2-yloxyphenyl)-[1,2,4]triazolo[4,3-a]pyrazine (CID 146470274) is 3-[chloro(difluoro)methyl]-6-(2-methyl-4-propan-2-yloxyphenyl)-[1,2,4]triazolo[4,3-a]pyrazine.
What is the SMILES notation for 3-[chloro(difluoro)methyl]-6-(2-methyl-4-propan-2-yloxyphenyl)-[1,2,4]triazolo[4,3-a]pyrazine?
The canonical SMILES for 3-[chloro(difluoro)methyl]-6-(2-methyl-4-propan-2-yloxyphenyl)-[1,2,4]triazolo[4,3-a]pyrazine is Cc1cc(OC(C)C)ccc1-c1cn2c(C(F)(F)Cl)nnc2cn1.
What is the InChIKey of 3-[chloro(difluoro)methyl]-6-(2-methyl-4-propan-2-yloxyphenyl)-[1,2,4]triazolo[4,3-a]pyrazine?
The InChIKey is UOLZPYPGMYKLGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClF2N4O/c1-9(2)24-11-4-5-12(10(3)6-11)13-8-23-14(7-20-13)21-22-15(23)16(17,18)19/h4-9H,1-3H3.
What are the key properties of 3-[chloro(difluoro)methyl]-6-(2-methyl-4-propan-2-yloxyphenyl)-[1,2,4]triazolo[4,3-a]pyrazine?
3-[chloro(difluoro)methyl]-6-(2-methyl-4-propan-2-yloxyphenyl)-[1,2,4]triazolo[4,3-a]pyrazine has a molecular weight of 352.77 g/mol, XLogP of 4.18, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[chloro(difluoro)methyl]-6-(2-methyl-4-propan-2-yloxyphenyl)-[1,2,4]triazolo[4,3-a]pyrazine is sourced from PubChem (CID 146470274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).