(1S)-1-[2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]propan-1-amine

C12H16N4S — CID 113431757

IUPAC(1S)-1-[2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]propan-1-amine
SMILESCC[C@H](N)c1ccccc1Sc1ncnn1C
InChIInChI=1S/C12H16N4S/c1-3-10(13)9-6-4-5-7-11(9)17-12-14-8-15-16(12)2/h4-8,10H,3,13H2,1-2H3/t10-/m0/s1
InChIKeyDYUVAPKGAMHITL-JTQLQIEISA-N
MW248.35 g/mol
LogP2.38
Rot. Bonds4

About (1S)-1-[2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]propan-1-amine

(1S)-1-[2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]propan-1-amine (PubChem CID 113431757) has the molecular formula C12H16N4S and a molecular weight of 248.35 g/mol. Its IUPAC name is (1S)-1-[2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]propan-1-amine.

Molecular Properties

Compound Name(1S)-1-[2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]propan-1-amine
PubChem CID113431757
Molecular FormulaC12H16N4S
Molecular Weight248.35 g/mol
Exact Mass248.11
IUPAC Name(1S)-1-[2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]propan-1-amine
SMILESCC[C@H](N)c1ccccc1Sc1ncnn1C
InChIInChI=1S/C12H16N4S/c1-3-10(13)9-6-4-5-7-11(9)17-12-14-8-15-16(12)2/h4-8,10H,3,13H2,1-2H3/t10-/m0/s1
InChIKeyDYUVAPKGAMHITL-JTQLQIEISA-N
XLogP2.38
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]propan-1-amine
CID 104603281
1-[2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanol
CID 104604418
1-[2-(1,3-oxazol-2-ylsulfanyl)phenyl]propan-1-amine
CID 106923086
1-[2-fluoro-6-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanamine
CID 113431758
3-[2-[(1R)-1-aminopropyl]phenyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
CID 103959569
2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylbutan-1-amine
CID 104604730
(1S)-1-(2-methylsulfanylphenyl)propan-1-amine
CID 103663388
2-[2-[(1S)-1-aminopropyl]phenyl]sulfanylpyrimidine-4,6-diamine
CID 103959543
1-[2-(1,3-thiazol-2-ylsulfanyl)phenyl]propan-1-amine
CID 112678632
2-[2-(1-aminopropyl)phenyl]sulfanyl-1H-pyrimidin-6-one
CID 112678587
1-[2-chloro-6-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-N-methylmethanamine
CID 113431904
1-(2-methyl-1,2,4-triazol-3-yl)propan-1-amine
CID 45490077

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]propan-1-amine?
The IUPAC name of (1S)-1-[2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]propan-1-amine (CID 113431757) is (1S)-1-[2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]propan-1-amine.
What is the SMILES notation for (1S)-1-[2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]propan-1-amine?
The canonical SMILES for (1S)-1-[2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]propan-1-amine is CC[C@H](N)c1ccccc1Sc1ncnn1C.
What is the InChIKey of (1S)-1-[2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]propan-1-amine?
The InChIKey is DYUVAPKGAMHITL-JTQLQIEISA-N. The full InChI is InChI=1S/C12H16N4S/c1-3-10(13)9-6-4-5-7-11(9)17-12-14-8-15-16(12)2/h4-8,10H,3,13H2,1-2H3/t10-/m0/s1.
What are the key properties of (1S)-1-[2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]propan-1-amine?
(1S)-1-[2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]propan-1-amine has a molecular weight of 248.35 g/mol, XLogP of 2.38, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]propan-1-amine is sourced from PubChem (CID 113431757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).