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

C18H13ClF2N4O — CID 66598829

IUPAC(2-chloro-4-fluorophenyl)-[3-(3-fluorophenyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
SMILESO=C(c1ccc(F)cc1Cl)N1CCn2c(nnc2-c2cccc(F)c2)C1
InChIInChI=1S/C18H13ClF2N4O/c19-15-9-13(21)4-5-14(15)18(26)24-6-7-25-16(10-24)22-23-17(25)11-2-1-3-12(20)8-11/h1-5,8-9H,6-7,10H2
InChIKeyLVWGHNNWQAYBDM-UHFFFAOYSA-N
MW374.78 g/mol
LogP3.53
Rot. Bonds2

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

(2-chloro-4-fluorophenyl)-[3-(3-fluorophenyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone (PubChem CID 66598829) has the molecular formula C18H13ClF2N4O and a molecular weight of 374.78 g/mol. Its IUPAC name is (2-chloro-4-fluorophenyl)-[3-(3-fluorophenyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone.

Molecular Properties

Compound Name(2-chloro-4-fluorophenyl)-[3-(3-fluorophenyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
PubChem CID66598829
Molecular FormulaC18H13ClF2N4O
Molecular Weight374.78 g/mol
Exact Mass374.07
IUPAC Name(2-chloro-4-fluorophenyl)-[3-(3-fluorophenyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
SMILESO=C(c1ccc(F)cc1Cl)N1CCn2c(nnc2-c2cccc(F)c2)C1
InChIInChI=1S/C18H13ClF2N4O/c19-15-9-13(21)4-5-14(15)18(26)24-6-7-25-16(10-24)22-23-17(25)11-2-1-3-12(20)8-11/h1-5,8-9H,6-7,10H2
InChIKeyLVWGHNNWQAYBDM-UHFFFAOYSA-N
XLogP3.53
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.78
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2-chloro-4-fluorophenyl)-[3-(3-fluorophenyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?
The IUPAC name of (2-chloro-4-fluorophenyl)-[3-(3-fluorophenyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone (CID 66598829) is (2-chloro-4-fluorophenyl)-[3-(3-fluorophenyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone.
What is the SMILES notation for (2-chloro-4-fluorophenyl)-[3-(3-fluorophenyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?
The canonical SMILES for (2-chloro-4-fluorophenyl)-[3-(3-fluorophenyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone is O=C(c1ccc(F)cc1Cl)N1CCn2c(nnc2-c2cccc(F)c2)C1.
What is the InChIKey of (2-chloro-4-fluorophenyl)-[3-(3-fluorophenyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?
The InChIKey is LVWGHNNWQAYBDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClF2N4O/c19-15-9-13(21)4-5-14(15)18(26)24-6-7-25-16(10-24)22-23-17(25)11-2-1-3-12(20)8-11/h1-5,8-9H,6-7,10H2.
What are the key properties of (2-chloro-4-fluorophenyl)-[3-(3-fluorophenyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?
(2-chloro-4-fluorophenyl)-[3-(3-fluorophenyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone has a molecular weight of 374.78 g/mol, XLogP of 3.53, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-4-fluorophenyl)-[3-(3-fluorophenyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone is sourced from PubChem (CID 66598829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).