2-[(1S)-1-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-5-phenyl-1,3-oxazole

C15H16N4OS — CID 95347912

IUPAC2-[(1S)-1-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-5-phenyl-1,3-oxazole
SMILESCCc1nc(S[C@@H](C)c2ncc(-c3ccccc3)o2)n[nH]1
InChIInChI=1S/C15H16N4OS/c1-3-13-17-15(19-18-13)21-10(2)14-16-9-12(20-14)11-7-5-4-6-8-11/h4-10H,3H2,1-2H3,(H,17,18,19)/t10-/m0/s1
InChIKeyBJLFQWAKPKKYEM-JTQLQIEISA-N
MW300.39 g/mol
LogP3.88
Rot. Bonds5

About 2-[(1S)-1-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-5-phenyl-1,3-oxazole

2-[(1S)-1-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-5-phenyl-1,3-oxazole (PubChem CID 95347912) has the molecular formula C15H16N4OS and a molecular weight of 300.39 g/mol. Its IUPAC name is 2-[(1S)-1-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-5-phenyl-1,3-oxazole.

Molecular Properties

Compound Name2-[(1S)-1-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-5-phenyl-1,3-oxazole
PubChem CID95347912
Molecular FormulaC15H16N4OS
Molecular Weight300.39 g/mol
Exact Mass300.10
IUPAC Name2-[(1S)-1-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-5-phenyl-1,3-oxazole
SMILESCCc1nc(S[C@@H](C)c2ncc(-c3ccccc3)o2)n[nH]1
InChIInChI=1S/C15H16N4OS/c1-3-13-17-15(19-18-13)21-10(2)14-16-9-12(20-14)11-7-5-4-6-8-11/h4-10H,3H2,1-2H3,(H,17,18,19)/t10-/m0/s1
InChIKeyBJLFQWAKPKKYEM-JTQLQIEISA-N
XLogP3.88
TPSA67.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.39
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(1S)-1-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-5-phenyl-1,3-oxazole with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-5-phenyl-1,3-oxazole?
The IUPAC name of 2-[(1S)-1-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-5-phenyl-1,3-oxazole (CID 95347912) is 2-[(1S)-1-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-5-phenyl-1,3-oxazole.
What is the SMILES notation for 2-[(1S)-1-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-5-phenyl-1,3-oxazole?
The canonical SMILES for 2-[(1S)-1-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-5-phenyl-1,3-oxazole is CCc1nc(S[C@@H](C)c2ncc(-c3ccccc3)o2)n[nH]1.
What is the InChIKey of 2-[(1S)-1-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-5-phenyl-1,3-oxazole?
The InChIKey is BJLFQWAKPKKYEM-JTQLQIEISA-N. The full InChI is InChI=1S/C15H16N4OS/c1-3-13-17-15(19-18-13)21-10(2)14-16-9-12(20-14)11-7-5-4-6-8-11/h4-10H,3H2,1-2H3,(H,17,18,19)/t10-/m0/s1.
What are the key properties of 2-[(1S)-1-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-5-phenyl-1,3-oxazole?
2-[(1S)-1-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-5-phenyl-1,3-oxazole has a molecular weight of 300.39 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-5-phenyl-1,3-oxazole is sourced from PubChem (CID 95347912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).