8-cyclohexylsulfanyl-2-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one

C22H23N5O2S — CID 95919601

IUPAC8-cyclohexylsulfanyl-2-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one
SMILESCc1oc(-c2ccccc2)nc1Cn1nc2c(SC3CCCCC3)nccn2c1=O
InChIInChI=1S/C22H23N5O2S/c1-15-18(24-20(29-15)16-8-4-2-5-9-16)14-27-22(28)26-13-12-23-21(19(26)25-27)30-17-10-6-3-7-11-17/h2,4-5,8-9,12-13,17H,3,6-7,10-11,14H2,1H3
InChIKeyKTWWVYKMQVEABD-UHFFFAOYSA-N
MW421.53 g/mol
LogP4.33
Rot. Bonds5

About 8-cyclohexylsulfanyl-2-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one

8-cyclohexylsulfanyl-2-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one (PubChem CID 95919601) has the molecular formula C22H23N5O2S and a molecular weight of 421.53 g/mol. Its IUPAC name is 8-cyclohexylsulfanyl-2-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one.

Molecular Properties

Compound Name8-cyclohexylsulfanyl-2-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one
PubChem CID95919601
Molecular FormulaC22H23N5O2S
Molecular Weight421.53 g/mol
Exact Mass421.16
IUPAC Name8-cyclohexylsulfanyl-2-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one
SMILESCc1oc(-c2ccccc2)nc1Cn1nc2c(SC3CCCCC3)nccn2c1=O
InChIInChI=1S/C22H23N5O2S/c1-15-18(24-20(29-15)16-8-4-2-5-9-16)14-27-22(28)26-13-12-23-21(19(26)25-27)30-17-10-6-3-7-11-17/h2,4-5,8-9,12-13,17H,3,6-7,10-11,14H2,1H3
InChIKeyKTWWVYKMQVEABD-UHFFFAOYSA-N
XLogP4.33
TPSA78.22 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.53
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 8-cyclohexylsulfanyl-2-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
The IUPAC name of 8-cyclohexylsulfanyl-2-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one (CID 95919601) is 8-cyclohexylsulfanyl-2-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one.
What is the SMILES notation for 8-cyclohexylsulfanyl-2-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
The canonical SMILES for 8-cyclohexylsulfanyl-2-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one is Cc1oc(-c2ccccc2)nc1Cn1nc2c(SC3CCCCC3)nccn2c1=O.
What is the InChIKey of 8-cyclohexylsulfanyl-2-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
The InChIKey is KTWWVYKMQVEABD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O2S/c1-15-18(24-20(29-15)16-8-4-2-5-9-16)14-27-22(28)26-13-12-23-21(19(26)25-27)30-17-10-6-3-7-11-17/h2,4-5,8-9,12-13,17H,3,6-7,10-11,14H2,1H3.
What are the key properties of 8-cyclohexylsulfanyl-2-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
8-cyclohexylsulfanyl-2-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one has a molecular weight of 421.53 g/mol, XLogP of 4.33, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-cyclohexylsulfanyl-2-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one is sourced from PubChem (CID 95919601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).