4-[[3-(methoxymethyl)-1,2,4-triazol-1-yl]methyl]-5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazole

C14H16N4O2S — CID 56752653

IUPAC4-[[3-(methoxymethyl)-1,2,4-triazol-1-yl]methyl]-5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazole
SMILESCOCc1ncn(Cc2nc(-c3sccc3C)oc2C)n1
InChIInChI=1S/C14H16N4O2S/c1-9-4-5-21-13(9)14-16-11(10(2)20-14)6-18-8-15-12(17-18)7-19-3/h4-5,8H,6-7H2,1-3H3
InChIKeyKPWRSZRCGVWHKG-UHFFFAOYSA-N
MW304.38 g/mol
LogP2.81
Rot. Bonds5

About 4-[[3-(methoxymethyl)-1,2,4-triazol-1-yl]methyl]-5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazole

4-[[3-(methoxymethyl)-1,2,4-triazol-1-yl]methyl]-5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazole (PubChem CID 56752653) has the molecular formula C14H16N4O2S and a molecular weight of 304.38 g/mol. Its IUPAC name is 4-[[3-(methoxymethyl)-1,2,4-triazol-1-yl]methyl]-5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazole.

Molecular Properties

Compound Name4-[[3-(methoxymethyl)-1,2,4-triazol-1-yl]methyl]-5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazole
PubChem CID56752653
Molecular FormulaC14H16N4O2S
Molecular Weight304.38 g/mol
Exact Mass304.10
IUPAC Name4-[[3-(methoxymethyl)-1,2,4-triazol-1-yl]methyl]-5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazole
SMILESCOCc1ncn(Cc2nc(-c3sccc3C)oc2C)n1
InChIInChI=1S/C14H16N4O2S/c1-9-4-5-21-13(9)14-16-11(10(2)20-14)6-18-8-15-12(17-18)7-19-3/h4-5,8H,6-7H2,1-3H3
InChIKeyKPWRSZRCGVWHKG-UHFFFAOYSA-N
XLogP2.81
TPSA65.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.38
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-(methoxymethyl)-1,2,4-triazol-1-yl]methyl]-5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazole?
The IUPAC name of 4-[[3-(methoxymethyl)-1,2,4-triazol-1-yl]methyl]-5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazole (CID 56752653) is 4-[[3-(methoxymethyl)-1,2,4-triazol-1-yl]methyl]-5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazole.
What is the SMILES notation for 4-[[3-(methoxymethyl)-1,2,4-triazol-1-yl]methyl]-5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazole?
The canonical SMILES for 4-[[3-(methoxymethyl)-1,2,4-triazol-1-yl]methyl]-5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazole is COCc1ncn(Cc2nc(-c3sccc3C)oc2C)n1.
What is the InChIKey of 4-[[3-(methoxymethyl)-1,2,4-triazol-1-yl]methyl]-5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazole?
The InChIKey is KPWRSZRCGVWHKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O2S/c1-9-4-5-21-13(9)14-16-11(10(2)20-14)6-18-8-15-12(17-18)7-19-3/h4-5,8H,6-7H2,1-3H3.
What are the key properties of 4-[[3-(methoxymethyl)-1,2,4-triazol-1-yl]methyl]-5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazole?
4-[[3-(methoxymethyl)-1,2,4-triazol-1-yl]methyl]-5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazole has a molecular weight of 304.38 g/mol, XLogP of 2.81, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(methoxymethyl)-1,2,4-triazol-1-yl]methyl]-5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazole is sourced from PubChem (CID 56752653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).