1-(4-benzyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propan-1-amine

C13H18N4S — CID 23828521

IUPAC1-(4-benzyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propan-1-amine
SMILESCCC(N)c1nnc(SC)n1Cc1ccccc1
InChIInChI=1S/C13H18N4S/c1-3-11(14)12-15-16-13(18-2)17(12)9-10-7-5-4-6-8-10/h4-8,11H,3,9,14H2,1-2H3
InChIKeyUJXWGVXYONCNOL-UHFFFAOYSA-N
MW262.38 g/mol
LogP2.46
Rot. Bonds5

About 1-(4-benzyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propan-1-amine

1-(4-benzyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propan-1-amine (PubChem CID 23828521) has the molecular formula C13H18N4S and a molecular weight of 262.38 g/mol. Its IUPAC name is 1-(4-benzyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propan-1-amine.

Molecular Properties

Compound Name1-(4-benzyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propan-1-amine
PubChem CID23828521
Molecular FormulaC13H18N4S
Molecular Weight262.38 g/mol
Exact Mass262.13
IUPAC Name1-(4-benzyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propan-1-amine
SMILESCCC(N)c1nnc(SC)n1Cc1ccccc1
InChIInChI=1S/C13H18N4S/c1-3-11(14)12-15-16-13(18-2)17(12)9-10-7-5-4-6-8-10/h4-8,11H,3,9,14H2,1-2H3
InChIKeyUJXWGVXYONCNOL-UHFFFAOYSA-N
XLogP2.46
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.38
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-benzyl-5-methylsulfanyl-1,2,4-triazol-3-yl)-3-methylbutan-1-amine
CID 15434319
1-[4-benzyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]butan-1-amine
CID 23883385
[(1R)-1-[5-[(2S)-1-amino-1-oxopropan-2-yl]sulfanyl-4-benzyl-1,2,4-triazol-3-yl]propyl]-dimethylazanium
CID 7252607
2-[[5-[(1S)-1-amino-2-phenylethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 23823415
1-benzyl-5-methyl-2-methylsulfanylimidazole
CID 58970640
1-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)-2-phenylethanamine
CID 61378390
(2R)-1-[[5-(aminomethyl)-4-benzyl-1,2,4-triazol-3-yl]sulfanyl]butan-2-ol
CID 126436952
2-[[4-benzyl-5-[(1S)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoylacetamide
CID 7252558
3-benzylsulfanyl-4-ethyl-5-propan-2-yl-1,2,4-triazole
CID 28564028
(1R)-1-(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)-2-(5-fluoro-2-pyridinyl)ethanamine
CID 59438743
(2R)-3-[[4-benzyl-5-[(1R)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanenitrile
CID 8850756
2-[[4-benzyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 16512178

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propan-1-amine?
The IUPAC name of 1-(4-benzyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propan-1-amine (CID 23828521) is 1-(4-benzyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propan-1-amine.
What is the SMILES notation for 1-(4-benzyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propan-1-amine?
The canonical SMILES for 1-(4-benzyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propan-1-amine is CCC(N)c1nnc(SC)n1Cc1ccccc1.
What is the InChIKey of 1-(4-benzyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propan-1-amine?
The InChIKey is UJXWGVXYONCNOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4S/c1-3-11(14)12-15-16-13(18-2)17(12)9-10-7-5-4-6-8-10/h4-8,11H,3,9,14H2,1-2H3.
What are the key properties of 1-(4-benzyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propan-1-amine?
1-(4-benzyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propan-1-amine has a molecular weight of 262.38 g/mol, XLogP of 2.46, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propan-1-amine is sourced from PubChem (CID 23828521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).