2-(3-chlorophenoxy)-1-(3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)propan-1-one

C17H21ClN4O2 — CID 53193619

IUPAC2-(3-chlorophenoxy)-1-(3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)propan-1-one
SMILESCC(Oc1cccc(Cl)c1)C(=O)N1CCn2c(nnc2C(C)C)C1
InChIInChI=1S/C17H21ClN4O2/c1-11(2)16-20-19-15-10-21(7-8-22(15)16)17(23)12(3)24-14-6-4-5-13(18)9-14/h4-6,9,11-12H,7-8,10H2,1-3H3
InChIKeyPOLHWKZRMQEGHX-UHFFFAOYSA-N
MW348.83 g/mol
LogP2.86
Rot. Bonds4

About 2-(3-chlorophenoxy)-1-(3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)propan-1-one

2-(3-chlorophenoxy)-1-(3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)propan-1-one (PubChem CID 53193619) has the molecular formula C17H21ClN4O2 and a molecular weight of 348.83 g/mol. Its IUPAC name is 2-(3-chlorophenoxy)-1-(3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)propan-1-one.

Molecular Properties

Compound Name2-(3-chlorophenoxy)-1-(3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)propan-1-one
PubChem CID53193619
Molecular FormulaC17H21ClN4O2
Molecular Weight348.83 g/mol
Exact Mass348.14
IUPAC Name2-(3-chlorophenoxy)-1-(3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)propan-1-one
SMILESCC(Oc1cccc(Cl)c1)C(=O)N1CCn2c(nnc2C(C)C)C1
InChIInChI=1S/C17H21ClN4O2/c1-11(2)16-20-19-15-10-21(7-8-22(15)16)17(23)12(3)24-14-6-4-5-13(18)9-14/h4-6,9,11-12H,7-8,10H2,1-3H3
InChIKeyPOLHWKZRMQEGHX-UHFFFAOYSA-N
XLogP2.86
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.83
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenoxy)-1-(3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)propan-1-one?
The IUPAC name of 2-(3-chlorophenoxy)-1-(3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)propan-1-one (CID 53193619) is 2-(3-chlorophenoxy)-1-(3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)propan-1-one.
What is the SMILES notation for 2-(3-chlorophenoxy)-1-(3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)propan-1-one?
The canonical SMILES for 2-(3-chlorophenoxy)-1-(3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)propan-1-one is CC(Oc1cccc(Cl)c1)C(=O)N1CCn2c(nnc2C(C)C)C1.
What is the InChIKey of 2-(3-chlorophenoxy)-1-(3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)propan-1-one?
The InChIKey is POLHWKZRMQEGHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN4O2/c1-11(2)16-20-19-15-10-21(7-8-22(15)16)17(23)12(3)24-14-6-4-5-13(18)9-14/h4-6,9,11-12H,7-8,10H2,1-3H3.
What are the key properties of 2-(3-chlorophenoxy)-1-(3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)propan-1-one?
2-(3-chlorophenoxy)-1-(3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)propan-1-one has a molecular weight of 348.83 g/mol, XLogP of 2.86, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenoxy)-1-(3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)propan-1-one is sourced from PubChem (CID 53193619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).