5-[(2-methylsulfanylphenoxy)methyl]-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]-1,2-oxazole-3-carboxamide

C17H19N5O3S — CID 24791871

IUPAC5-[(2-methylsulfanylphenoxy)methyl]-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]-1,2-oxazole-3-carboxamide
SMILESCSc1ccccc1OCc1cc(C(=O)NC(C)Cn2cncn2)no1
InChIInChI=1S/C17H19N5O3S/c1-12(8-22-11-18-10-19-22)20-17(23)14-7-13(25-21-14)9-24-15-5-3-4-6-16(15)26-2/h3-7,10-12H,8-9H2,1-2H3,(H,20,23)
InChIKeyWVMNCDOLWBCDSO-UHFFFAOYSA-N
MW373.44 g/mol
LogP2.39
Rot. Bonds8

About 5-[(2-methylsulfanylphenoxy)methyl]-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]-1,2-oxazole-3-carboxamide

5-[(2-methylsulfanylphenoxy)methyl]-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]-1,2-oxazole-3-carboxamide (PubChem CID 24791871) has the molecular formula C17H19N5O3S and a molecular weight of 373.44 g/mol. Its IUPAC name is 5-[(2-methylsulfanylphenoxy)methyl]-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound Name5-[(2-methylsulfanylphenoxy)methyl]-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]-1,2-oxazole-3-carboxamide
PubChem CID24791871
Molecular FormulaC17H19N5O3S
Molecular Weight373.44 g/mol
Exact Mass373.12
IUPAC Name5-[(2-methylsulfanylphenoxy)methyl]-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]-1,2-oxazole-3-carboxamide
SMILESCSc1ccccc1OCc1cc(C(=O)NC(C)Cn2cncn2)no1
InChIInChI=1S/C17H19N5O3S/c1-12(8-22-11-18-10-19-22)20-17(23)14-7-13(25-21-14)9-24-15-5-3-4-6-16(15)26-2/h3-7,10-12H,8-9H2,1-2H3,(H,20,23)
InChIKeyWVMNCDOLWBCDSO-UHFFFAOYSA-N
XLogP2.39
TPSA95.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.44
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-methylsulfanylphenoxy)methyl]-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]-1,2-oxazole-3-carboxamide?
The IUPAC name of 5-[(2-methylsulfanylphenoxy)methyl]-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]-1,2-oxazole-3-carboxamide (CID 24791871) is 5-[(2-methylsulfanylphenoxy)methyl]-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]-1,2-oxazole-3-carboxamide.
What is the SMILES notation for 5-[(2-methylsulfanylphenoxy)methyl]-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]-1,2-oxazole-3-carboxamide?
The canonical SMILES for 5-[(2-methylsulfanylphenoxy)methyl]-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]-1,2-oxazole-3-carboxamide is CSc1ccccc1OCc1cc(C(=O)NC(C)Cn2cncn2)no1.
What is the InChIKey of 5-[(2-methylsulfanylphenoxy)methyl]-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]-1,2-oxazole-3-carboxamide?
The InChIKey is WVMNCDOLWBCDSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O3S/c1-12(8-22-11-18-10-19-22)20-17(23)14-7-13(25-21-14)9-24-15-5-3-4-6-16(15)26-2/h3-7,10-12H,8-9H2,1-2H3,(H,20,23).
What are the key properties of 5-[(2-methylsulfanylphenoxy)methyl]-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]-1,2-oxazole-3-carboxamide?
5-[(2-methylsulfanylphenoxy)methyl]-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]-1,2-oxazole-3-carboxamide has a molecular weight of 373.44 g/mol, XLogP of 2.39, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-methylsulfanylphenoxy)methyl]-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 24791871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).