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

C16H13ClN6OS — CID 121419841

IUPAC(4-chloro-2-ethenylphenyl)-[3-(1,2,4-thiadiazol-5-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
SMILESC=Cc1cc(Cl)ccc1C(=O)N1CCn2c(nnc2-c2ncns2)C1
InChIInChI=1S/C16H13ClN6OS/c1-2-10-7-11(17)3-4-12(10)16(24)22-5-6-23-13(8-22)20-21-14(23)15-18-9-19-25-15/h2-4,7,9H,1,5-6,8H2
InChIKeyWYHMEGOPDIPKSF-UHFFFAOYSA-N
MW372.84 g/mol
LogP2.75
Rot. Bonds3

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

(4-chloro-2-ethenylphenyl)-[3-(1,2,4-thiadiazol-5-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone (PubChem CID 121419841) has the molecular formula C16H13ClN6OS and a molecular weight of 372.84 g/mol. Its IUPAC name is (4-chloro-2-ethenylphenyl)-[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(4-chloro-2-ethenylphenyl)-[3-(1,2,4-thiadiazol-5-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
PubChem CID121419841
Molecular FormulaC16H13ClN6OS
Molecular Weight372.84 g/mol
Exact Mass372.06
IUPAC Name(4-chloro-2-ethenylphenyl)-[3-(1,2,4-thiadiazol-5-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
SMILESC=Cc1cc(Cl)ccc1C(=O)N1CCn2c(nnc2-c2ncns2)C1
InChIInChI=1S/C16H13ClN6OS/c1-2-10-7-11(17)3-4-12(10)16(24)22-5-6-23-13(8-22)20-21-14(23)15-18-9-19-25-15/h2-4,7,9H,1,5-6,8H2
InChIKeyWYHMEGOPDIPKSF-UHFFFAOYSA-N
XLogP2.75
TPSA76.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.84
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(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
(4-chloro-2-fluorophenyl)-(3-pyrazin-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone
CID 66599067
(2-chloro-4-fluorophenyl)-[3-(1,3-thiazol-2-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
CID 66598958
(2-chloro-4-fluorophenyl)-[3-(3,4-difluorophenyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
CID 66599470
[3-(4-chlorophenyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-methylphenyl)methanone
CID 134787718
(5-chloro-2-fluorophenyl)-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
CID 166178822
(2-chloro-4-fluorophenyl)-(3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone
CID 66598982
(2-chloro-4-fluorophenyl)-[3-(1-methyl-2,3-dihydropyrrol-5-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
CID 121419842
(2,4-dimethylphenyl)-(3-pyrazin-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone
CID 67969925
4-chloro-2-ethenylbenzamide
CID 15111018
1,3-benzodioxol-5-yl-[3-(4-chlorophenyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
CID 134790980
(2-chloro-4-fluorophenyl)-[3-(2,3-dihydropyrazin-5-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
CID 121419817

Frequently Asked Questions

What is the IUPAC name of (4-chloro-2-ethenylphenyl)-[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 (4-chloro-2-ethenylphenyl)-[3-(1,2,4-thiadiazol-5-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone (CID 121419841) is (4-chloro-2-ethenylphenyl)-[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 (4-chloro-2-ethenylphenyl)-[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 (4-chloro-2-ethenylphenyl)-[3-(1,2,4-thiadiazol-5-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone is C=Cc1cc(Cl)ccc1C(=O)N1CCn2c(nnc2-c2ncns2)C1.
What is the InChIKey of (4-chloro-2-ethenylphenyl)-[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 WYHMEGOPDIPKSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN6OS/c1-2-10-7-11(17)3-4-12(10)16(24)22-5-6-23-13(8-22)20-21-14(23)15-18-9-19-25-15/h2-4,7,9H,1,5-6,8H2.
What are the key properties of (4-chloro-2-ethenylphenyl)-[3-(1,2,4-thiadiazol-5-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?
(4-chloro-2-ethenylphenyl)-[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 372.84 g/mol, XLogP of 2.75, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-2-ethenylphenyl)-[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 121419841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).