2-[4-methyl-5-[(3-propan-2-ylimidazol-4-yl)methylsulfanyl]-1,2,4-triazol-3-yl]ethanamine;dihydrochloride

C12H22Cl2N6S — CID 154907589

IUPAC2-[4-methyl-5-[(3-propan-2-ylimidazol-4-yl)methylsulfanyl]-1,2,4-triazol-3-yl]ethanamine;dihydrochloride
SMILESCC(C)n1cncc1CSc1nnc(CCN)n1C.Cl.Cl
InChIInChI=1S/C12H20N6S.2ClH/c1-9(2)18-8-14-6-10(18)7-19-12-16-15-11(4-5-13)17(12)3;;/h6,8-9H,4-5,7,13H2,1-3H3;2*1H
InChIKeyXLDKFCLDQKBNPL-UHFFFAOYSA-N
MW353.32 g/mol
LogP2.23
Rot. Bonds6

About 2-[4-methyl-5-[(3-propan-2-ylimidazol-4-yl)methylsulfanyl]-1,2,4-triazol-3-yl]ethanamine;dihydrochloride

2-[4-methyl-5-[(3-propan-2-ylimidazol-4-yl)methylsulfanyl]-1,2,4-triazol-3-yl]ethanamine;dihydrochloride (PubChem CID 154907589) has the molecular formula C12H22Cl2N6S and a molecular weight of 353.32 g/mol. Its IUPAC name is 2-[4-methyl-5-[(3-propan-2-ylimidazol-4-yl)methylsulfanyl]-1,2,4-triazol-3-yl]ethanamine;dihydrochloride.

Molecular Properties

Compound Name2-[4-methyl-5-[(3-propan-2-ylimidazol-4-yl)methylsulfanyl]-1,2,4-triazol-3-yl]ethanamine;dihydrochloride
PubChem CID154907589
Molecular FormulaC12H22Cl2N6S
Molecular Weight353.32 g/mol
Exact Mass352.10
IUPAC Name2-[4-methyl-5-[(3-propan-2-ylimidazol-4-yl)methylsulfanyl]-1,2,4-triazol-3-yl]ethanamine;dihydrochloride
SMILESCC(C)n1cncc1CSc1nnc(CCN)n1C.Cl.Cl
InChIInChI=1S/C12H20N6S.2ClH/c1-9(2)18-8-14-6-10(18)7-19-12-16-15-11(4-5-13)17(12)3;;/h6,8-9H,4-5,7,13H2,1-3H3;2*1H
InChIKeyXLDKFCLDQKBNPL-UHFFFAOYSA-N
XLogP2.23
TPSA74.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.32
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-methyl-5-[(3-propan-2-ylimidazol-4-yl)methylsulfanyl]-1,2,4-triazol-3-yl]ethanamine;dihydrochloride?
The IUPAC name of 2-[4-methyl-5-[(3-propan-2-ylimidazol-4-yl)methylsulfanyl]-1,2,4-triazol-3-yl]ethanamine;dihydrochloride (CID 154907589) is 2-[4-methyl-5-[(3-propan-2-ylimidazol-4-yl)methylsulfanyl]-1,2,4-triazol-3-yl]ethanamine;dihydrochloride.
What is the SMILES notation for 2-[4-methyl-5-[(3-propan-2-ylimidazol-4-yl)methylsulfanyl]-1,2,4-triazol-3-yl]ethanamine;dihydrochloride?
The canonical SMILES for 2-[4-methyl-5-[(3-propan-2-ylimidazol-4-yl)methylsulfanyl]-1,2,4-triazol-3-yl]ethanamine;dihydrochloride is CC(C)n1cncc1CSc1nnc(CCN)n1C.Cl.Cl.
What is the InChIKey of 2-[4-methyl-5-[(3-propan-2-ylimidazol-4-yl)methylsulfanyl]-1,2,4-triazol-3-yl]ethanamine;dihydrochloride?
The InChIKey is XLDKFCLDQKBNPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N6S.2ClH/c1-9(2)18-8-14-6-10(18)7-19-12-16-15-11(4-5-13)17(12)3;;/h6,8-9H,4-5,7,13H2,1-3H3;2*1H.
What are the key properties of 2-[4-methyl-5-[(3-propan-2-ylimidazol-4-yl)methylsulfanyl]-1,2,4-triazol-3-yl]ethanamine;dihydrochloride?
2-[4-methyl-5-[(3-propan-2-ylimidazol-4-yl)methylsulfanyl]-1,2,4-triazol-3-yl]ethanamine;dihydrochloride has a molecular weight of 353.32 g/mol, XLogP of 2.23, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methyl-5-[(3-propan-2-ylimidazol-4-yl)methylsulfanyl]-1,2,4-triazol-3-yl]ethanamine;dihydrochloride is sourced from PubChem (CID 154907589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).