(1S)-3-methylsulfanyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propan-1-amine

C8H12N6OS — CID 30052630

IUPAC(1S)-3-methylsulfanyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propan-1-amine
SMILESCSCC[C@H](N)c1nc(-c2ncn[nH]2)no1
InChIInChI=1S/C8H12N6OS/c1-16-3-2-5(9)8-12-7(14-15-8)6-10-4-11-13-6/h4-5H,2-3,9H2,1H3,(H,10,11,13)/t5-/m0/s1
InChIKeyHTFGWZDBXMGYGY-YFKPBYRVSA-N
MW240.29 g/mol
LogP0.61
Rot. Bonds5

About (1S)-3-methylsulfanyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propan-1-amine

(1S)-3-methylsulfanyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propan-1-amine (PubChem CID 30052630) has the molecular formula C8H12N6OS and a molecular weight of 240.29 g/mol. Its IUPAC name is (1S)-3-methylsulfanyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propan-1-amine.

Molecular Properties

Compound Name(1S)-3-methylsulfanyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propan-1-amine
PubChem CID30052630
Molecular FormulaC8H12N6OS
Molecular Weight240.29 g/mol
Exact Mass240.08
IUPAC Name(1S)-3-methylsulfanyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propan-1-amine
SMILESCSCC[C@H](N)c1nc(-c2ncn[nH]2)no1
InChIInChI=1S/C8H12N6OS/c1-16-3-2-5(9)8-12-7(14-15-8)6-10-4-11-13-6/h4-5H,2-3,9H2,1H3,(H,10,11,13)/t5-/m0/s1
InChIKeyHTFGWZDBXMGYGY-YFKPBYRVSA-N
XLogP0.61
TPSA106.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.29
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(1S)-2-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 29274008
(1R)-3-methylsulfanyl-1-[3-(2H-triazol-4-yl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 104909557
(1S)-2-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 104899989
2-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 65222379
3-methylsulfanyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-1-amine
CID 43103233
4-[5-[(1R)-1-amino-3-methylsulfanylpropyl]-1,2,4-oxadiazol-3-yl]phenol
CID 136775553
1-[3-(3-methylimidazol-4-yl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine
CID 82895642
5-(1-phenylpropyl)-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole
CID 62944290
(1S)-1-[3-(4-bromo-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine
CID 104909683
1-(3-methyl-1,2,4-oxadiazol-5-yl)-3-methylsulfanylpropan-1-amine;hydrochloride
CID 71828949
(1R)-1-[3-(4-ethylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine
CID 106847546
1-[3-(4-methyl-3-pyridinyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine
CID 114876517

Frequently Asked Questions

What is the IUPAC name of (1S)-3-methylsulfanyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propan-1-amine?
The IUPAC name of (1S)-3-methylsulfanyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propan-1-amine (CID 30052630) is (1S)-3-methylsulfanyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propan-1-amine.
What is the SMILES notation for (1S)-3-methylsulfanyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propan-1-amine?
The canonical SMILES for (1S)-3-methylsulfanyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propan-1-amine is CSCC[C@H](N)c1nc(-c2ncn[nH]2)no1.
What is the InChIKey of (1S)-3-methylsulfanyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propan-1-amine?
The InChIKey is HTFGWZDBXMGYGY-YFKPBYRVSA-N. The full InChI is InChI=1S/C8H12N6OS/c1-16-3-2-5(9)8-12-7(14-15-8)6-10-4-11-13-6/h4-5H,2-3,9H2,1H3,(H,10,11,13)/t5-/m0/s1.
What are the key properties of (1S)-3-methylsulfanyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propan-1-amine?
(1S)-3-methylsulfanyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propan-1-amine has a molecular weight of 240.29 g/mol, XLogP of 0.61, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-3-methylsulfanyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propan-1-amine is sourced from PubChem (CID 30052630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).