5-(4-chlorophenyl)-2-[[3-[(S)-methylsulfinyl]-1,2,4-triazol-4-yl]methyl]-1,3-oxazole

C13H11ClN4O2S — CID 96525729

IUPAC5-(4-chlorophenyl)-2-[[3-[(S)-methylsulfinyl]-1,2,4-triazol-4-yl]methyl]-1,3-oxazole
SMILESC[S@](=O)c1nncn1Cc1ncc(-c2ccc(Cl)cc2)o1
InChIInChI=1S/C13H11ClN4O2S/c1-21(19)13-17-16-8-18(13)7-12-15-6-11(20-12)9-2-4-10(14)5-3-9/h2-6,8H,7H2,1H3/t21-/m0/s1
InChIKeyKXIALUAIXIADEP-NRFANRHFSA-N
MW322.78 g/mol
LogP2.37
Rot. Bonds4

About 5-(4-chlorophenyl)-2-[[3-[(S)-methylsulfinyl]-1,2,4-triazol-4-yl]methyl]-1,3-oxazole

5-(4-chlorophenyl)-2-[[3-[(S)-methylsulfinyl]-1,2,4-triazol-4-yl]methyl]-1,3-oxazole (PubChem CID 96525729) has the molecular formula C13H11ClN4O2S and a molecular weight of 322.78 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-2-[[3-[(S)-methylsulfinyl]-1,2,4-triazol-4-yl]methyl]-1,3-oxazole.

Molecular Properties

Compound Name5-(4-chlorophenyl)-2-[[3-[(S)-methylsulfinyl]-1,2,4-triazol-4-yl]methyl]-1,3-oxazole
PubChem CID96525729
Molecular FormulaC13H11ClN4O2S
Molecular Weight322.78 g/mol
Exact Mass322.03
IUPAC Name5-(4-chlorophenyl)-2-[[3-[(S)-methylsulfinyl]-1,2,4-triazol-4-yl]methyl]-1,3-oxazole
SMILESC[S@](=O)c1nncn1Cc1ncc(-c2ccc(Cl)cc2)o1
InChIInChI=1S/C13H11ClN4O2S/c1-21(19)13-17-16-8-18(13)7-12-15-6-11(20-12)9-2-4-10(14)5-3-9/h2-6,8H,7H2,1H3/t21-/m0/s1
InChIKeyKXIALUAIXIADEP-NRFANRHFSA-N
XLogP2.37
TPSA73.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.78
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-2-[[3-[(S)-methylsulfinyl]-1,2,4-triazol-4-yl]methyl]-1,3-oxazole?
The IUPAC name of 5-(4-chlorophenyl)-2-[[3-[(S)-methylsulfinyl]-1,2,4-triazol-4-yl]methyl]-1,3-oxazole (CID 96525729) is 5-(4-chlorophenyl)-2-[[3-[(S)-methylsulfinyl]-1,2,4-triazol-4-yl]methyl]-1,3-oxazole.
What is the SMILES notation for 5-(4-chlorophenyl)-2-[[3-[(S)-methylsulfinyl]-1,2,4-triazol-4-yl]methyl]-1,3-oxazole?
The canonical SMILES for 5-(4-chlorophenyl)-2-[[3-[(S)-methylsulfinyl]-1,2,4-triazol-4-yl]methyl]-1,3-oxazole is C[S@](=O)c1nncn1Cc1ncc(-c2ccc(Cl)cc2)o1.
What is the InChIKey of 5-(4-chlorophenyl)-2-[[3-[(S)-methylsulfinyl]-1,2,4-triazol-4-yl]methyl]-1,3-oxazole?
The InChIKey is KXIALUAIXIADEP-NRFANRHFSA-N. The full InChI is InChI=1S/C13H11ClN4O2S/c1-21(19)13-17-16-8-18(13)7-12-15-6-11(20-12)9-2-4-10(14)5-3-9/h2-6,8H,7H2,1H3/t21-/m0/s1.
What are the key properties of 5-(4-chlorophenyl)-2-[[3-[(S)-methylsulfinyl]-1,2,4-triazol-4-yl]methyl]-1,3-oxazole?
5-(4-chlorophenyl)-2-[[3-[(S)-methylsulfinyl]-1,2,4-triazol-4-yl]methyl]-1,3-oxazole has a molecular weight of 322.78 g/mol, XLogP of 2.37, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-2-[[3-[(S)-methylsulfinyl]-1,2,4-triazol-4-yl]methyl]-1,3-oxazole is sourced from PubChem (CID 96525729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).