4-methyl-3-[[(S)-[(1R)-1-phenylpropyl]sulfinyl]methyl]-1,2,4-triazole

C13H17N3OS — CID 99602553

IUPAC4-methyl-3-[[(S)-[(1R)-1-phenylpropyl]sulfinyl]methyl]-1,2,4-triazole
SMILESCC[C@H](c1ccccc1)[S@@](=O)Cc1nncn1C
InChIInChI=1S/C13H17N3OS/c1-3-12(11-7-5-4-6-8-11)18(17)9-13-15-14-10-16(13)2/h4-8,10,12H,3,9H2,1-2H3/t12-,18+/m1/s1
InChIKeyXOFKBMROPBXLHM-XIKOKIGWSA-N
MW263.37 g/mol
LogP2.22
Rot. Bonds5

About 4-methyl-3-[[(S)-[(1R)-1-phenylpropyl]sulfinyl]methyl]-1,2,4-triazole

4-methyl-3-[[(S)-[(1R)-1-phenylpropyl]sulfinyl]methyl]-1,2,4-triazole (PubChem CID 99602553) has the molecular formula C13H17N3OS and a molecular weight of 263.37 g/mol. Its IUPAC name is 4-methyl-3-[[(S)-[(1R)-1-phenylpropyl]sulfinyl]methyl]-1,2,4-triazole.

Molecular Properties

Compound Name4-methyl-3-[[(S)-[(1R)-1-phenylpropyl]sulfinyl]methyl]-1,2,4-triazole
PubChem CID99602553
Molecular FormulaC13H17N3OS
Molecular Weight263.37 g/mol
Exact Mass263.11
IUPAC Name4-methyl-3-[[(S)-[(1R)-1-phenylpropyl]sulfinyl]methyl]-1,2,4-triazole
SMILESCC[C@H](c1ccccc1)[S@@](=O)Cc1nncn1C
InChIInChI=1S/C13H17N3OS/c1-3-12(11-7-5-4-6-8-11)18(17)9-13-15-14-10-16(13)2/h4-8,10,12H,3,9H2,1-2H3/t12-,18+/m1/s1
InChIKeyXOFKBMROPBXLHM-XIKOKIGWSA-N
XLogP2.22
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.37
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3,4-dimethyl-5-[[(S)-[(1R)-1-phenylpropyl]sulfinyl]methyl]-1,2,4-triazole
CID 99602566
3,4-dimethyl-5-(1-phenylpropylsulfinylmethyl)-1,2,4-triazole
CID 91649077
3,4-dimethyl-5-[[(R)-[(1S)-1-phenylpropyl]sulfinyl]methyl]-1,2,4-triazole
CID 99602567
3-[[(R)-[(1S)-1-(4-chlorophenyl)ethyl]sulfinyl]methyl]-4-methyl-1,2,4-triazole
CID 99602103
3-[[(S)-[(1S)-1-(4-chlorophenyl)ethyl]sulfinyl]methyl]-4-methyl-1,2,4-triazole
CID 99602099
2-tert-butyl-5-(1-phenylpropylsulfinylmethyl)-1,3,4-oxadiazole
CID 75519871
1-phenyl-4-[[(R)-[(1R)-1-phenylpropyl]sulfinyl]methyl]pyrazole
CID 97025916
aniline;3-(2-ethylbutyl)-4-methyl-1,2,4-triazole
CID 178119125
4-methyl-3-(2-methyl-1-phenylbutyl)-1,2,4-triazole
CID 113301354
2-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1-phenylpropan-1-amine
CID 54896093
3,3-dimethyl-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1-phenylbutan-1-amine
CID 63332637
3-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-2-phenylpropanoic acid
CID 64561158

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[[(S)-[(1R)-1-phenylpropyl]sulfinyl]methyl]-1,2,4-triazole?
The IUPAC name of 4-methyl-3-[[(S)-[(1R)-1-phenylpropyl]sulfinyl]methyl]-1,2,4-triazole (CID 99602553) is 4-methyl-3-[[(S)-[(1R)-1-phenylpropyl]sulfinyl]methyl]-1,2,4-triazole.
What is the SMILES notation for 4-methyl-3-[[(S)-[(1R)-1-phenylpropyl]sulfinyl]methyl]-1,2,4-triazole?
The canonical SMILES for 4-methyl-3-[[(S)-[(1R)-1-phenylpropyl]sulfinyl]methyl]-1,2,4-triazole is CC[C@H](c1ccccc1)[S@@](=O)Cc1nncn1C.
What is the InChIKey of 4-methyl-3-[[(S)-[(1R)-1-phenylpropyl]sulfinyl]methyl]-1,2,4-triazole?
The InChIKey is XOFKBMROPBXLHM-XIKOKIGWSA-N. The full InChI is InChI=1S/C13H17N3OS/c1-3-12(11-7-5-4-6-8-11)18(17)9-13-15-14-10-16(13)2/h4-8,10,12H,3,9H2,1-2H3/t12-,18+/m1/s1.
What are the key properties of 4-methyl-3-[[(S)-[(1R)-1-phenylpropyl]sulfinyl]methyl]-1,2,4-triazole?
4-methyl-3-[[(S)-[(1R)-1-phenylpropyl]sulfinyl]methyl]-1,2,4-triazole has a molecular weight of 263.37 g/mol, XLogP of 2.22, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[[(S)-[(1R)-1-phenylpropyl]sulfinyl]methyl]-1,2,4-triazole is sourced from PubChem (CID 99602553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).