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

C16H11ClF3N5OS — CID 66599260

IUPAC[2-chloro-3-(trifluoromethyl)phenyl]-[3-(1,3-thiazol-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
SMILESO=C(c1cccc(C(F)(F)F)c1Cl)N1CCn2c(nnc2-c2cscn2)C1
InChIInChI=1S/C16H11ClF3N5OS/c17-13-9(2-1-3-10(13)16(18,19)20)15(26)24-4-5-25-12(6-24)22-23-14(25)11-7-27-8-21-11/h1-3,7-8H,4-6H2
InChIKeyBDKXTJZVSCTDFF-UHFFFAOYSA-N
MW413.81 g/mol
LogP3.73
Rot. Bonds2

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

[2-chloro-3-(trifluoromethyl)phenyl]-[3-(1,3-thiazol-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone (PubChem CID 66599260) has the molecular formula C16H11ClF3N5OS and a molecular weight of 413.81 g/mol. Its IUPAC name is [2-chloro-3-(trifluoromethyl)phenyl]-[3-(1,3-thiazol-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone.

Molecular Properties

Compound Name[2-chloro-3-(trifluoromethyl)phenyl]-[3-(1,3-thiazol-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
PubChem CID66599260
Molecular FormulaC16H11ClF3N5OS
Molecular Weight413.81 g/mol
Exact Mass413.03
IUPAC Name[2-chloro-3-(trifluoromethyl)phenyl]-[3-(1,3-thiazol-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
SMILESO=C(c1cccc(C(F)(F)F)c1Cl)N1CCn2c(nnc2-c2cscn2)C1
InChIInChI=1S/C16H11ClF3N5OS/c17-13-9(2-1-3-10(13)16(18,19)20)15(26)24-4-5-25-12(6-24)22-23-14(25)11-7-27-8-21-11/h1-3,7-8H,4-6H2
InChIKeyBDKXTJZVSCTDFF-UHFFFAOYSA-N
XLogP3.73
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.81
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-chloro-3-(trifluoromethyl)phenyl]-[3-(1,3-thiazol-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?
The IUPAC name of [2-chloro-3-(trifluoromethyl)phenyl]-[3-(1,3-thiazol-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone (CID 66599260) is [2-chloro-3-(trifluoromethyl)phenyl]-[3-(1,3-thiazol-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone.
What is the SMILES notation for [2-chloro-3-(trifluoromethyl)phenyl]-[3-(1,3-thiazol-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?
The canonical SMILES for [2-chloro-3-(trifluoromethyl)phenyl]-[3-(1,3-thiazol-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone is O=C(c1cccc(C(F)(F)F)c1Cl)N1CCn2c(nnc2-c2cscn2)C1.
What is the InChIKey of [2-chloro-3-(trifluoromethyl)phenyl]-[3-(1,3-thiazol-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?
The InChIKey is BDKXTJZVSCTDFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClF3N5OS/c17-13-9(2-1-3-10(13)16(18,19)20)15(26)24-4-5-25-12(6-24)22-23-14(25)11-7-27-8-21-11/h1-3,7-8H,4-6H2.
What are the key properties of [2-chloro-3-(trifluoromethyl)phenyl]-[3-(1,3-thiazol-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?
[2-chloro-3-(trifluoromethyl)phenyl]-[3-(1,3-thiazol-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone has a molecular weight of 413.81 g/mol, XLogP of 3.73, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-3-(trifluoromethyl)phenyl]-[3-(1,3-thiazol-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone is sourced from PubChem (CID 66599260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).