3-[[5-(3-methoxyphenyl)-1,3-oxazol-2-yl]methylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one

C14H14N4O3S — CID 71855085

IUPAC3-[[5-(3-methoxyphenyl)-1,3-oxazol-2-yl]methylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one
SMILESCOc1cccc(-c2cnc(CSc3n[nH]c(=O)n3C)o2)c1
InChIInChI=1S/C14H14N4O3S/c1-18-13(19)16-17-14(18)22-8-12-15-7-11(21-12)9-4-3-5-10(6-9)20-2/h3-7H,8H2,1-2H3,(H,16,19)
InChIKeyHTANTQMVTSXXCO-UHFFFAOYSA-N
MW318.36 g/mol
LogP2.06
Rot. Bonds5

About 3-[[5-(3-methoxyphenyl)-1,3-oxazol-2-yl]methylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one

3-[[5-(3-methoxyphenyl)-1,3-oxazol-2-yl]methylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one (PubChem CID 71855085) has the molecular formula C14H14N4O3S and a molecular weight of 318.36 g/mol. Its IUPAC name is 3-[[5-(3-methoxyphenyl)-1,3-oxazol-2-yl]methylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[[5-(3-methoxyphenyl)-1,3-oxazol-2-yl]methylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one
PubChem CID71855085
Molecular FormulaC14H14N4O3S
Molecular Weight318.36 g/mol
Exact Mass318.08
IUPAC Name3-[[5-(3-methoxyphenyl)-1,3-oxazol-2-yl]methylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one
SMILESCOc1cccc(-c2cnc(CSc3n[nH]c(=O)n3C)o2)c1
InChIInChI=1S/C14H14N4O3S/c1-18-13(19)16-17-14(18)22-8-12-15-7-11(21-12)9-4-3-5-10(6-9)20-2/h3-7H,8H2,1-2H3,(H,16,19)
InChIKeyHTANTQMVTSXXCO-UHFFFAOYSA-N
XLogP2.06
TPSA85.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.36
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[[5-(3-methoxyphenyl)-1,3-oxazol-2-yl]methylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one with MolForge

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Related Compounds

2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3-oxazole
CID 17483591
4-methyl-3-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1H-1,2,4-triazol-5-one
CID 8980150
4-(3-methoxyphenyl)-1-[(5-phenyl-1,3-oxazol-2-yl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 16506825
3-[5-(3-methoxyphenyl)-1,3-oxazol-2-yl]propan-1-amine
CID 65179138
N-[[5-(3-methoxyphenyl)-1,3-oxazol-2-yl]methyl]propan-2-amine
CID 65184141
5-(3-methoxyphenyl)-2-methyl-1,3-oxazole
CID 67394978
2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3-oxazole
CID 4821189
3-[(4-methoxyphenyl)methyl]-5-[(5-phenyl-1,3-oxazol-2-yl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 4825282
1-cyclopropyl-3-[[5-(3-methoxyphenyl)-1,3-oxazol-2-yl]methyl]urea
CID 165119935
2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3-oxazole
CID 7813861
2-[[5-(2-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3-oxazole
CID 30443346
3-[5-(3-methoxyphenyl)-1,3-oxazol-2-yl]-N-(1-methoxypropan-2-yl)propanamide
CID 133245082

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(3-methoxyphenyl)-1,3-oxazol-2-yl]methylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[[5-(3-methoxyphenyl)-1,3-oxazol-2-yl]methylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one (CID 71855085) is 3-[[5-(3-methoxyphenyl)-1,3-oxazol-2-yl]methylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[[5-(3-methoxyphenyl)-1,3-oxazol-2-yl]methylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[[5-(3-methoxyphenyl)-1,3-oxazol-2-yl]methylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one is COc1cccc(-c2cnc(CSc3n[nH]c(=O)n3C)o2)c1.
What is the InChIKey of 3-[[5-(3-methoxyphenyl)-1,3-oxazol-2-yl]methylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one?
The InChIKey is HTANTQMVTSXXCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O3S/c1-18-13(19)16-17-14(18)22-8-12-15-7-11(21-12)9-4-3-5-10(6-9)20-2/h3-7H,8H2,1-2H3,(H,16,19).
What are the key properties of 3-[[5-(3-methoxyphenyl)-1,3-oxazol-2-yl]methylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one?
3-[[5-(3-methoxyphenyl)-1,3-oxazol-2-yl]methylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one has a molecular weight of 318.36 g/mol, XLogP of 2.06, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(3-methoxyphenyl)-1,3-oxazol-2-yl]methylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 71855085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).