7-(4-chlorophenyl)-3-(cyclobutylmethylsulfanyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one

C16H15ClN4OS — CID 165433960

IUPAC7-(4-chlorophenyl)-3-(cyclobutylmethylsulfanyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one
SMILESO=c1c2nnc(SCC3CCC3)n2ccn1-c1ccc(Cl)cc1
InChIInChI=1S/C16H15ClN4OS/c17-12-4-6-13(7-5-12)20-8-9-21-14(15(20)22)18-19-16(21)23-10-11-2-1-3-11/h4-9,11H,1-3,10H2
InChIKeyPAXWGGCGECWPNB-UHFFFAOYSA-N
MW346.84 g/mol
LogP3.43
Rot. Bonds4

About 7-(4-chlorophenyl)-3-(cyclobutylmethylsulfanyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one

7-(4-chlorophenyl)-3-(cyclobutylmethylsulfanyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one (PubChem CID 165433960) has the molecular formula C16H15ClN4OS and a molecular weight of 346.84 g/mol. Its IUPAC name is 7-(4-chlorophenyl)-3-(cyclobutylmethylsulfanyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one.

Molecular Properties

Compound Name7-(4-chlorophenyl)-3-(cyclobutylmethylsulfanyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one
PubChem CID165433960
Molecular FormulaC16H15ClN4OS
Molecular Weight346.84 g/mol
Exact Mass346.07
IUPAC Name7-(4-chlorophenyl)-3-(cyclobutylmethylsulfanyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one
SMILESO=c1c2nnc(SCC3CCC3)n2ccn1-c1ccc(Cl)cc1
InChIInChI=1S/C16H15ClN4OS/c17-12-4-6-13(7-5-12)20-8-9-21-14(15(20)22)18-19-16(21)23-10-11-2-1-3-11/h4-9,11H,1-3,10H2
InChIKeyPAXWGGCGECWPNB-UHFFFAOYSA-N
XLogP3.43
TPSA52.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.84
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[7-(4-chlorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]acetonitrile
CID 165434291
7-(4-chlorophenyl)-3-(2-methylprop-2-enylsulfanyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one
CID 165434009
3-(cyclopropylmethylsulfanyl)-7-(3-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one
CID 155976972
3-[(4-chlorophenyl)methylsulfanyl]-7-(3,4-dimethylphenyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one
CID 50806224
3-benzylsulfanyl-7-(3,4-difluorophenyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one
CID 50806381
1-(4-chlorophenyl)-4-(cyclohexylmethyl)pyrazine-2,3-dione
CID 163347017
2-[[7-(4-ethoxyphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]acetamide
CID 50806383
7-(4-bromophenyl)-3-[(2-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one
CID 50806324
7-(3,4-dimethylphenyl)-3-prop-2-ynylsulfanyl-[1,2,4]triazolo[4,3-a]pyrazin-8-one
CID 163358424
3-ethylsulfanyl-7-(3-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one
CID 163355191
3-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-7-phenyl-[1,2,4]triazolo[4,3-a]pyrazin-8-one
CID 50804973
7-(4-chlorophenyl)-3-[4-(4-cyclohexylpiperazin-1-yl)-4-oxobutyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one
CID 16813291

Frequently Asked Questions

What is the IUPAC name of 7-(4-chlorophenyl)-3-(cyclobutylmethylsulfanyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one?
The IUPAC name of 7-(4-chlorophenyl)-3-(cyclobutylmethylsulfanyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one (CID 165433960) is 7-(4-chlorophenyl)-3-(cyclobutylmethylsulfanyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one.
What is the SMILES notation for 7-(4-chlorophenyl)-3-(cyclobutylmethylsulfanyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one?
The canonical SMILES for 7-(4-chlorophenyl)-3-(cyclobutylmethylsulfanyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one is O=c1c2nnc(SCC3CCC3)n2ccn1-c1ccc(Cl)cc1.
What is the InChIKey of 7-(4-chlorophenyl)-3-(cyclobutylmethylsulfanyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one?
The InChIKey is PAXWGGCGECWPNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN4OS/c17-12-4-6-13(7-5-12)20-8-9-21-14(15(20)22)18-19-16(21)23-10-11-2-1-3-11/h4-9,11H,1-3,10H2.
What are the key properties of 7-(4-chlorophenyl)-3-(cyclobutylmethylsulfanyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one?
7-(4-chlorophenyl)-3-(cyclobutylmethylsulfanyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one has a molecular weight of 346.84 g/mol, XLogP of 3.43, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-chlorophenyl)-3-(cyclobutylmethylsulfanyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one is sourced from PubChem (CID 165433960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).