4-[[3-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-6-methyl-1,2,4-triazin-5-one

C15H14ClN5O3 — CID 176872222

IUPAC4-[[3-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-6-methyl-1,2,4-triazin-5-one
SMILESCc1nncn(Cc2nc(C[C@H](O)c3ccc(Cl)cc3)no2)c1=O
InChIInChI=1S/C15H14ClN5O3/c1-9-15(23)21(8-17-19-9)7-14-18-13(20-24-14)6-12(22)10-2-4-11(16)5-3-10/h2-5,8,12,22H,6-7H2,1H3/t12-/m0/s1
InChIKeyAKBUZKCASNPWLZ-LBPRGKRZSA-N
MW347.76 g/mol
LogP1.31
Rot. Bonds5

About 4-[[3-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-6-methyl-1,2,4-triazin-5-one

4-[[3-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-6-methyl-1,2,4-triazin-5-one (PubChem CID 176872222) has the molecular formula C15H14ClN5O3 and a molecular weight of 347.76 g/mol. Its IUPAC name is 4-[[3-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-6-methyl-1,2,4-triazin-5-one.

Molecular Properties

Compound Name4-[[3-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-6-methyl-1,2,4-triazin-5-one
PubChem CID176872222
Molecular FormulaC15H14ClN5O3
Molecular Weight347.76 g/mol
Exact Mass347.08
IUPAC Name4-[[3-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-6-methyl-1,2,4-triazin-5-one
SMILESCc1nncn(Cc2nc(C[C@H](O)c3ccc(Cl)cc3)no2)c1=O
InChIInChI=1S/C15H14ClN5O3/c1-9-15(23)21(8-17-19-9)7-14-18-13(20-24-14)6-12(22)10-2-4-11(16)5-3-10/h2-5,8,12,22H,6-7H2,1H3/t12-/m0/s1
InChIKeyAKBUZKCASNPWLZ-LBPRGKRZSA-N
XLogP1.31
TPSA106.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.76
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-6-methyl-1,2,4-triazin-5-one?
The IUPAC name of 4-[[3-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-6-methyl-1,2,4-triazin-5-one (CID 176872222) is 4-[[3-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-6-methyl-1,2,4-triazin-5-one.
What is the SMILES notation for 4-[[3-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-6-methyl-1,2,4-triazin-5-one?
The canonical SMILES for 4-[[3-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-6-methyl-1,2,4-triazin-5-one is Cc1nncn(Cc2nc(C[C@H](O)c3ccc(Cl)cc3)no2)c1=O.
What is the InChIKey of 4-[[3-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-6-methyl-1,2,4-triazin-5-one?
The InChIKey is AKBUZKCASNPWLZ-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H14ClN5O3/c1-9-15(23)21(8-17-19-9)7-14-18-13(20-24-14)6-12(22)10-2-4-11(16)5-3-10/h2-5,8,12,22H,6-7H2,1H3/t12-/m0/s1.
What are the key properties of 4-[[3-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-6-methyl-1,2,4-triazin-5-one?
4-[[3-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-6-methyl-1,2,4-triazin-5-one has a molecular weight of 347.76 g/mol, XLogP of 1.31, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-6-methyl-1,2,4-triazin-5-one is sourced from PubChem (CID 176872222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).