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

C9H13N5OS — CID 63315717

IUPAC[4-methyl-5-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine
SMILESCc1cc(CSc2nnc(CN)n2C)no1
InChIInChI=1S/C9H13N5OS/c1-6-3-7(13-15-6)5-16-9-12-11-8(4-10)14(9)2/h3H,4-5,10H2,1-2H3
InChIKeyOXIQVADNPQJHTC-UHFFFAOYSA-N
MW239.30 g/mol
LogP0.86
Rot. Bonds4

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

[4-methyl-5-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine (PubChem CID 63315717) has the molecular formula C9H13N5OS and a molecular weight of 239.30 g/mol. Its IUPAC name is [4-methyl-5-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine.

Molecular Properties

Compound Name[4-methyl-5-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine
PubChem CID63315717
Molecular FormulaC9H13N5OS
Molecular Weight239.30 g/mol
Exact Mass239.08
IUPAC Name[4-methyl-5-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine
SMILESCc1cc(CSc2nnc(CN)n2C)no1
InChIInChI=1S/C9H13N5OS/c1-6-3-7(13-15-6)5-16-9-12-11-8(4-10)14(9)2/h3H,4-5,10H2,1-2H3
InChIKeyOXIQVADNPQJHTC-UHFFFAOYSA-N
XLogP0.86
TPSA82.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.30
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-methyl-5-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine?
The IUPAC name of [4-methyl-5-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine (CID 63315717) is [4-methyl-5-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine.
What is the SMILES notation for [4-methyl-5-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine?
The canonical SMILES for [4-methyl-5-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine is Cc1cc(CSc2nnc(CN)n2C)no1.
What is the InChIKey of [4-methyl-5-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine?
The InChIKey is OXIQVADNPQJHTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N5OS/c1-6-3-7(13-15-6)5-16-9-12-11-8(4-10)14(9)2/h3H,4-5,10H2,1-2H3.
What are the key properties of [4-methyl-5-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine?
[4-methyl-5-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine has a molecular weight of 239.30 g/mol, XLogP of 0.86, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methyl-5-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine is sourced from PubChem (CID 63315717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).