1-(3,5-dimethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-4-[5-(4-fluorophenyl)tetrazol-2-yl]butan-1-one

C18H21FN8O — CID 72869355

IUPAC1-(3,5-dimethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-4-[5-(4-fluorophenyl)tetrazol-2-yl]butan-1-one
SMILESCc1nnc2n1C(C)CN(C(=O)CCCn1nnc(-c3ccc(F)cc3)n1)C2
InChIInChI=1S/C18H21FN8O/c1-12-10-25(11-16-21-20-13(2)27(12)16)17(28)4-3-9-26-23-18(22-24-26)14-5-7-15(19)8-6-14/h5-8,12H,3-4,9-11H2,1-2H3
InChIKeyAZEMEOXIFWOPDY-UHFFFAOYSA-N
MW384.42 g/mol
LogP1.76
Rot. Bonds5

About 1-(3,5-dimethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-4-[5-(4-fluorophenyl)tetrazol-2-yl]butan-1-one

1-(3,5-dimethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-4-[5-(4-fluorophenyl)tetrazol-2-yl]butan-1-one (PubChem CID 72869355) has the molecular formula C18H21FN8O and a molecular weight of 384.42 g/mol. Its IUPAC name is 1-(3,5-dimethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-4-[5-(4-fluorophenyl)tetrazol-2-yl]butan-1-one.

Molecular Properties

Compound Name1-(3,5-dimethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-4-[5-(4-fluorophenyl)tetrazol-2-yl]butan-1-one
PubChem CID72869355
Molecular FormulaC18H21FN8O
Molecular Weight384.42 g/mol
Exact Mass384.18
IUPAC Name1-(3,5-dimethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-4-[5-(4-fluorophenyl)tetrazol-2-yl]butan-1-one
SMILESCc1nnc2n1C(C)CN(C(=O)CCCn1nnc(-c3ccc(F)cc3)n1)C2
InChIInChI=1S/C18H21FN8O/c1-12-10-25(11-16-21-20-13(2)27(12)16)17(28)4-3-9-26-23-18(22-24-26)14-5-7-15(19)8-6-14/h5-8,12H,3-4,9-11H2,1-2H3
InChIKeyAZEMEOXIFWOPDY-UHFFFAOYSA-N
XLogP1.76
TPSA94.62 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.42
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1-(3,5-dimethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-4-[5-(4-fluorophenyl)tetrazol-2-yl]butan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-4-[5-(4-fluorophenyl)tetrazol-2-yl]butan-1-one?
The IUPAC name of 1-(3,5-dimethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-4-[5-(4-fluorophenyl)tetrazol-2-yl]butan-1-one (CID 72869355) is 1-(3,5-dimethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-4-[5-(4-fluorophenyl)tetrazol-2-yl]butan-1-one.
What is the SMILES notation for 1-(3,5-dimethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-4-[5-(4-fluorophenyl)tetrazol-2-yl]butan-1-one?
The canonical SMILES for 1-(3,5-dimethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-4-[5-(4-fluorophenyl)tetrazol-2-yl]butan-1-one is Cc1nnc2n1C(C)CN(C(=O)CCCn1nnc(-c3ccc(F)cc3)n1)C2.
What is the InChIKey of 1-(3,5-dimethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-4-[5-(4-fluorophenyl)tetrazol-2-yl]butan-1-one?
The InChIKey is AZEMEOXIFWOPDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN8O/c1-12-10-25(11-16-21-20-13(2)27(12)16)17(28)4-3-9-26-23-18(22-24-26)14-5-7-15(19)8-6-14/h5-8,12H,3-4,9-11H2,1-2H3.
What are the key properties of 1-(3,5-dimethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-4-[5-(4-fluorophenyl)tetrazol-2-yl]butan-1-one?
1-(3,5-dimethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-4-[5-(4-fluorophenyl)tetrazol-2-yl]butan-1-one has a molecular weight of 384.42 g/mol, XLogP of 1.76, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-4-[5-(4-fluorophenyl)tetrazol-2-yl]butan-1-one is sourced from PubChem (CID 72869355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).