(2,3-dichloro-4-fluorophenyl)-[3-(1,2,4-thiadiazol-5-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone

C14H9Cl2FN6OS — CID 66599055

IUPAC(2,3-dichloro-4-fluorophenyl)-[3-(1,2,4-thiadiazol-5-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
SMILESO=C(c1ccc(F)c(Cl)c1Cl)N1CCn2c(nnc2-c2ncns2)C1
InChIInChI=1S/C14H9Cl2FN6OS/c15-10-7(1-2-8(17)11(10)16)14(24)22-3-4-23-9(5-22)20-21-12(23)13-18-6-19-25-13/h1-2,6H,3-5H2
InChIKeyVXPPZGZOYDRITK-UHFFFAOYSA-N
MW399.24 g/mol
LogP2.90
Rot. Bonds2

About (2,3-dichloro-4-fluorophenyl)-[3-(1,2,4-thiadiazol-5-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone

(2,3-dichloro-4-fluorophenyl)-[3-(1,2,4-thiadiazol-5-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone (PubChem CID 66599055) has the molecular formula C14H9Cl2FN6OS and a molecular weight of 399.24 g/mol. Its IUPAC name is (2,3-dichloro-4-fluorophenyl)-[3-(1,2,4-thiadiazol-5-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone.

Molecular Properties

Compound Name(2,3-dichloro-4-fluorophenyl)-[3-(1,2,4-thiadiazol-5-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
PubChem CID66599055
Molecular FormulaC14H9Cl2FN6OS
Molecular Weight399.24 g/mol
Exact Mass397.99
IUPAC Name(2,3-dichloro-4-fluorophenyl)-[3-(1,2,4-thiadiazol-5-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
SMILESO=C(c1ccc(F)c(Cl)c1Cl)N1CCn2c(nnc2-c2ncns2)C1
InChIInChI=1S/C14H9Cl2FN6OS/c15-10-7(1-2-8(17)11(10)16)14(24)22-3-4-23-9(5-22)20-21-12(23)13-18-6-19-25-13/h1-2,6H,3-5H2
InChIKeyVXPPZGZOYDRITK-UHFFFAOYSA-N
XLogP2.90
TPSA76.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.24
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,3-dichloro-4-fluorophenyl)-[3-(1,2,4-thiadiazol-5-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?
The IUPAC name of (2,3-dichloro-4-fluorophenyl)-[3-(1,2,4-thiadiazol-5-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone (CID 66599055) is (2,3-dichloro-4-fluorophenyl)-[3-(1,2,4-thiadiazol-5-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone.
What is the SMILES notation for (2,3-dichloro-4-fluorophenyl)-[3-(1,2,4-thiadiazol-5-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?
The canonical SMILES for (2,3-dichloro-4-fluorophenyl)-[3-(1,2,4-thiadiazol-5-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone is O=C(c1ccc(F)c(Cl)c1Cl)N1CCn2c(nnc2-c2ncns2)C1.
What is the InChIKey of (2,3-dichloro-4-fluorophenyl)-[3-(1,2,4-thiadiazol-5-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?
The InChIKey is VXPPZGZOYDRITK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Cl2FN6OS/c15-10-7(1-2-8(17)11(10)16)14(24)22-3-4-23-9(5-22)20-21-12(23)13-18-6-19-25-13/h1-2,6H,3-5H2.
What are the key properties of (2,3-dichloro-4-fluorophenyl)-[3-(1,2,4-thiadiazol-5-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?
(2,3-dichloro-4-fluorophenyl)-[3-(1,2,4-thiadiazol-5-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone has a molecular weight of 399.24 g/mol, XLogP of 2.90, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-dichloro-4-fluorophenyl)-[3-(1,2,4-thiadiazol-5-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone is sourced from PubChem (CID 66599055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).