5-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methylsulfanyl]-4-methyl-1,2,4-triazol-3-amine

C9H13N5O2S — CID 66188561

IUPAC5-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methylsulfanyl]-4-methyl-1,2,4-triazol-3-amine
SMILESCOCc1cc(CSc2nnc(N)n2C)no1
InChIInChI=1S/C9H13N5O2S/c1-14-8(10)11-12-9(14)17-5-6-3-7(4-15-2)16-13-6/h3H,4-5H2,1-2H3,(H2,10,11)
InChIKeyNGAXFUVQGRUKJT-UHFFFAOYSA-N
MW255.30 g/mol
LogP0.82
Rot. Bonds5

About 5-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methylsulfanyl]-4-methyl-1,2,4-triazol-3-amine

5-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methylsulfanyl]-4-methyl-1,2,4-triazol-3-amine (PubChem CID 66188561) has the molecular formula C9H13N5O2S and a molecular weight of 255.30 g/mol. Its IUPAC name is 5-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methylsulfanyl]-4-methyl-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name5-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methylsulfanyl]-4-methyl-1,2,4-triazol-3-amine
PubChem CID66188561
Molecular FormulaC9H13N5O2S
Molecular Weight255.30 g/mol
Exact Mass255.08
IUPAC Name5-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methylsulfanyl]-4-methyl-1,2,4-triazol-3-amine
SMILESCOCc1cc(CSc2nnc(N)n2C)no1
InChIInChI=1S/C9H13N5O2S/c1-14-8(10)11-12-9(14)17-5-6-3-7(4-15-2)16-13-6/h3H,4-5H2,1-2H3,(H2,10,11)
InChIKeyNGAXFUVQGRUKJT-UHFFFAOYSA-N
XLogP0.82
TPSA91.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.30
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methylsulfanyl]-4-methyl-1,2,4-triazol-3-amine?
The IUPAC name of 5-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methylsulfanyl]-4-methyl-1,2,4-triazol-3-amine (CID 66188561) is 5-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methylsulfanyl]-4-methyl-1,2,4-triazol-3-amine.
What is the SMILES notation for 5-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methylsulfanyl]-4-methyl-1,2,4-triazol-3-amine?
The canonical SMILES for 5-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methylsulfanyl]-4-methyl-1,2,4-triazol-3-amine is COCc1cc(CSc2nnc(N)n2C)no1.
What is the InChIKey of 5-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methylsulfanyl]-4-methyl-1,2,4-triazol-3-amine?
The InChIKey is NGAXFUVQGRUKJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N5O2S/c1-14-8(10)11-12-9(14)17-5-6-3-7(4-15-2)16-13-6/h3H,4-5H2,1-2H3,(H2,10,11).
What are the key properties of 5-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methylsulfanyl]-4-methyl-1,2,4-triazol-3-amine?
5-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methylsulfanyl]-4-methyl-1,2,4-triazol-3-amine has a molecular weight of 255.30 g/mol, XLogP of 0.82, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methylsulfanyl]-4-methyl-1,2,4-triazol-3-amine is sourced from PubChem (CID 66188561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).