5-[2-(cyclopropylmethoxy)-5-methylsulfonylphenyl]-7-methyl-3H-[1,2,4]triazolo[4,3-a]pyrazine

C17H20N4O3S — CID 159757547

IUPAC5-[2-(cyclopropylmethoxy)-5-methylsulfonylphenyl]-7-methyl-3H-[1,2,4]triazolo[4,3-a]pyrazine
SMILESCN1C=C2N=NCN2C(c2cc(S(C)(=O)=O)ccc2OCC2CC2)=C1
InChIInChI=1S/C17H20N4O3S/c1-20-8-15(21-11-18-19-17(21)9-20)14-7-13(25(2,22)23)5-6-16(14)24-10-12-3-4-12/h5-9,12H,3-4,10-11H2,1-2H3
InChIKeyNELQJFNPUCDMJX-UHFFFAOYSA-N
MW360.44 g/mol
LogP2.65
Rot. Bonds5

About 5-[2-(cyclopropylmethoxy)-5-methylsulfonylphenyl]-7-methyl-3H-[1,2,4]triazolo[4,3-a]pyrazine

5-[2-(cyclopropylmethoxy)-5-methylsulfonylphenyl]-7-methyl-3H-[1,2,4]triazolo[4,3-a]pyrazine (PubChem CID 159757547) has the molecular formula C17H20N4O3S and a molecular weight of 360.44 g/mol. Its IUPAC name is 5-[2-(cyclopropylmethoxy)-5-methylsulfonylphenyl]-7-methyl-3H-[1,2,4]triazolo[4,3-a]pyrazine.

Molecular Properties

Compound Name5-[2-(cyclopropylmethoxy)-5-methylsulfonylphenyl]-7-methyl-3H-[1,2,4]triazolo[4,3-a]pyrazine
PubChem CID159757547
Molecular FormulaC17H20N4O3S
Molecular Weight360.44 g/mol
Exact Mass360.13
IUPAC Name5-[2-(cyclopropylmethoxy)-5-methylsulfonylphenyl]-7-methyl-3H-[1,2,4]triazolo[4,3-a]pyrazine
SMILESCN1C=C2N=NCN2C(c2cc(S(C)(=O)=O)ccc2OCC2CC2)=C1
InChIInChI=1S/C17H20N4O3S/c1-20-8-15(21-11-18-19-17(21)9-20)14-7-13(25(2,22)23)5-6-16(14)24-10-12-3-4-12/h5-9,12H,3-4,10-11H2,1-2H3
InChIKeyNELQJFNPUCDMJX-UHFFFAOYSA-N
XLogP2.65
TPSA74.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(cyclopropylmethoxy)-5-methylsulfonylphenyl]-7-methyl-3H-[1,2,4]triazolo[4,3-a]pyrazine?
The IUPAC name of 5-[2-(cyclopropylmethoxy)-5-methylsulfonylphenyl]-7-methyl-3H-[1,2,4]triazolo[4,3-a]pyrazine (CID 159757547) is 5-[2-(cyclopropylmethoxy)-5-methylsulfonylphenyl]-7-methyl-3H-[1,2,4]triazolo[4,3-a]pyrazine.
What is the SMILES notation for 5-[2-(cyclopropylmethoxy)-5-methylsulfonylphenyl]-7-methyl-3H-[1,2,4]triazolo[4,3-a]pyrazine?
The canonical SMILES for 5-[2-(cyclopropylmethoxy)-5-methylsulfonylphenyl]-7-methyl-3H-[1,2,4]triazolo[4,3-a]pyrazine is CN1C=C2N=NCN2C(c2cc(S(C)(=O)=O)ccc2OCC2CC2)=C1.
What is the InChIKey of 5-[2-(cyclopropylmethoxy)-5-methylsulfonylphenyl]-7-methyl-3H-[1,2,4]triazolo[4,3-a]pyrazine?
The InChIKey is NELQJFNPUCDMJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O3S/c1-20-8-15(21-11-18-19-17(21)9-20)14-7-13(25(2,22)23)5-6-16(14)24-10-12-3-4-12/h5-9,12H,3-4,10-11H2,1-2H3.
What are the key properties of 5-[2-(cyclopropylmethoxy)-5-methylsulfonylphenyl]-7-methyl-3H-[1,2,4]triazolo[4,3-a]pyrazine?
5-[2-(cyclopropylmethoxy)-5-methylsulfonylphenyl]-7-methyl-3H-[1,2,4]triazolo[4,3-a]pyrazine has a molecular weight of 360.44 g/mol, XLogP of 2.65, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(cyclopropylmethoxy)-5-methylsulfonylphenyl]-7-methyl-3H-[1,2,4]triazolo[4,3-a]pyrazine is sourced from PubChem (CID 159757547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).