3-cyclopropyl-5-[(R)-[(1S)-1-(4-fluorophenyl)propyl]sulfinyl]-4-methyl-1,2,4-triazole

C15H18FN3OS — CID 96806804

IUPAC3-cyclopropyl-5-[(R)-[(1S)-1-(4-fluorophenyl)propyl]sulfinyl]-4-methyl-1,2,4-triazole
SMILESCC[C@@H](c1ccc(F)cc1)[S@@](=O)c1nnc(C2CC2)n1C
InChIInChI=1S/C15H18FN3OS/c1-3-13(10-6-8-12(16)9-7-10)21(20)15-18-17-14(19(15)2)11-4-5-11/h6-9,11,13H,3-5H2,1-2H3/t13-,21+/m0/s1
InChIKeyAJUDMYDSJYJLDE-YEJXKQKISA-N
MW307.39 g/mol
LogP3.09
Rot. Bonds5

About 3-cyclopropyl-5-[(R)-[(1S)-1-(4-fluorophenyl)propyl]sulfinyl]-4-methyl-1,2,4-triazole

3-cyclopropyl-5-[(R)-[(1S)-1-(4-fluorophenyl)propyl]sulfinyl]-4-methyl-1,2,4-triazole (PubChem CID 96806804) has the molecular formula C15H18FN3OS and a molecular weight of 307.39 g/mol. Its IUPAC name is 3-cyclopropyl-5-[(R)-[(1S)-1-(4-fluorophenyl)propyl]sulfinyl]-4-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-cyclopropyl-5-[(R)-[(1S)-1-(4-fluorophenyl)propyl]sulfinyl]-4-methyl-1,2,4-triazole
PubChem CID96806804
Molecular FormulaC15H18FN3OS
Molecular Weight307.39 g/mol
Exact Mass307.12
IUPAC Name3-cyclopropyl-5-[(R)-[(1S)-1-(4-fluorophenyl)propyl]sulfinyl]-4-methyl-1,2,4-triazole
SMILESCC[C@@H](c1ccc(F)cc1)[S@@](=O)c1nnc(C2CC2)n1C
InChIInChI=1S/C15H18FN3OS/c1-3-13(10-6-8-12(16)9-7-10)21(20)15-18-17-14(19(15)2)11-4-5-11/h6-9,11,13H,3-5H2,1-2H3/t13-,21+/m0/s1
InChIKeyAJUDMYDSJYJLDE-YEJXKQKISA-N
XLogP3.09
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-5-[(R)-[(1S)-1-(4-fluorophenyl)propyl]sulfinyl]-4-methyl-1,2,4-triazole?
The IUPAC name of 3-cyclopropyl-5-[(R)-[(1S)-1-(4-fluorophenyl)propyl]sulfinyl]-4-methyl-1,2,4-triazole (CID 96806804) is 3-cyclopropyl-5-[(R)-[(1S)-1-(4-fluorophenyl)propyl]sulfinyl]-4-methyl-1,2,4-triazole.
What is the SMILES notation for 3-cyclopropyl-5-[(R)-[(1S)-1-(4-fluorophenyl)propyl]sulfinyl]-4-methyl-1,2,4-triazole?
The canonical SMILES for 3-cyclopropyl-5-[(R)-[(1S)-1-(4-fluorophenyl)propyl]sulfinyl]-4-methyl-1,2,4-triazole is CC[C@@H](c1ccc(F)cc1)[S@@](=O)c1nnc(C2CC2)n1C.
What is the InChIKey of 3-cyclopropyl-5-[(R)-[(1S)-1-(4-fluorophenyl)propyl]sulfinyl]-4-methyl-1,2,4-triazole?
The InChIKey is AJUDMYDSJYJLDE-YEJXKQKISA-N. The full InChI is InChI=1S/C15H18FN3OS/c1-3-13(10-6-8-12(16)9-7-10)21(20)15-18-17-14(19(15)2)11-4-5-11/h6-9,11,13H,3-5H2,1-2H3/t13-,21+/m0/s1.
What are the key properties of 3-cyclopropyl-5-[(R)-[(1S)-1-(4-fluorophenyl)propyl]sulfinyl]-4-methyl-1,2,4-triazole?
3-cyclopropyl-5-[(R)-[(1S)-1-(4-fluorophenyl)propyl]sulfinyl]-4-methyl-1,2,4-triazole has a molecular weight of 307.39 g/mol, XLogP of 3.09, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-5-[(R)-[(1S)-1-(4-fluorophenyl)propyl]sulfinyl]-4-methyl-1,2,4-triazole is sourced from PubChem (CID 96806804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).