1-[5-[(3-ethyl-1,2-oxazol-5-yl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-N-methylmethanamine;hydrochloride

C11H18ClN5OS — CID 154905848

IUPAC1-[5-[(3-ethyl-1,2-oxazol-5-yl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-N-methylmethanamine;hydrochloride
SMILESCCc1cc(CSc2nnc(CNC)n2C)on1.Cl
InChIInChI=1S/C11H17N5OS.ClH/c1-4-8-5-9(17-15-8)7-18-11-14-13-10(6-12-2)16(11)3;/h5,12H,4,6-7H2,1-3H3;1H
InChIKeyVPYUJCFHLFWGSE-UHFFFAOYSA-N
MW303.82 g/mol
LogP1.80
Rot. Bonds6

About 1-[5-[(3-ethyl-1,2-oxazol-5-yl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-N-methylmethanamine;hydrochloride

1-[5-[(3-ethyl-1,2-oxazol-5-yl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-N-methylmethanamine;hydrochloride (PubChem CID 154905848) has the molecular formula C11H18ClN5OS and a molecular weight of 303.82 g/mol. Its IUPAC name is 1-[5-[(3-ethyl-1,2-oxazol-5-yl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-N-methylmethanamine;hydrochloride.

Molecular Properties

Compound Name1-[5-[(3-ethyl-1,2-oxazol-5-yl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-N-methylmethanamine;hydrochloride
PubChem CID154905848
Molecular FormulaC11H18ClN5OS
Molecular Weight303.82 g/mol
Exact Mass303.09
IUPAC Name1-[5-[(3-ethyl-1,2-oxazol-5-yl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-N-methylmethanamine;hydrochloride
SMILESCCc1cc(CSc2nnc(CNC)n2C)on1.Cl
InChIInChI=1S/C11H17N5OS.ClH/c1-4-8-5-9(17-15-8)7-18-11-14-13-10(6-12-2)16(11)3;/h5,12H,4,6-7H2,1-3H3;1H
InChIKeyVPYUJCFHLFWGSE-UHFFFAOYSA-N
XLogP1.80
TPSA68.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.82
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[(3-ethyl-1,2-oxazol-5-yl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-N-methylmethanamine;hydrochloride?
The IUPAC name of 1-[5-[(3-ethyl-1,2-oxazol-5-yl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-N-methylmethanamine;hydrochloride (CID 154905848) is 1-[5-[(3-ethyl-1,2-oxazol-5-yl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-N-methylmethanamine;hydrochloride.
What is the SMILES notation for 1-[5-[(3-ethyl-1,2-oxazol-5-yl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-N-methylmethanamine;hydrochloride?
The canonical SMILES for 1-[5-[(3-ethyl-1,2-oxazol-5-yl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-N-methylmethanamine;hydrochloride is CCc1cc(CSc2nnc(CNC)n2C)on1.Cl.
What is the InChIKey of 1-[5-[(3-ethyl-1,2-oxazol-5-yl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-N-methylmethanamine;hydrochloride?
The InChIKey is VPYUJCFHLFWGSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N5OS.ClH/c1-4-8-5-9(17-15-8)7-18-11-14-13-10(6-12-2)16(11)3;/h5,12H,4,6-7H2,1-3H3;1H.
What are the key properties of 1-[5-[(3-ethyl-1,2-oxazol-5-yl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-N-methylmethanamine;hydrochloride?
1-[5-[(3-ethyl-1,2-oxazol-5-yl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-N-methylmethanamine;hydrochloride has a molecular weight of 303.82 g/mol, XLogP of 1.80, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(3-ethyl-1,2-oxazol-5-yl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-N-methylmethanamine;hydrochloride is sourced from PubChem (CID 154905848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).