5-(2-fluorophenyl)-3-(4-phenylbutan-2-ylsulfanyl)-1H-1,2,4-triazole

C18H18FN3S — CID 60529871

IUPAC5-(2-fluorophenyl)-3-(4-phenylbutan-2-ylsulfanyl)-1H-1,2,4-triazole
SMILESCC(CCc1ccccc1)Sc1n[nH]c(-c2ccccc2F)n1
InChIInChI=1S/C18H18FN3S/c1-13(11-12-14-7-3-2-4-8-14)23-18-20-17(21-22-18)15-9-5-6-10-16(15)19/h2-10,13H,11-12H2,1H3,(H,20,21,22)
InChIKeyKCYNLBJXUPEKKF-UHFFFAOYSA-N
MW327.43 g/mol
LogP4.72
Rot. Bonds6

About 5-(2-fluorophenyl)-3-(4-phenylbutan-2-ylsulfanyl)-1H-1,2,4-triazole

5-(2-fluorophenyl)-3-(4-phenylbutan-2-ylsulfanyl)-1H-1,2,4-triazole (PubChem CID 60529871) has the molecular formula C18H18FN3S and a molecular weight of 327.43 g/mol. Its IUPAC name is 5-(2-fluorophenyl)-3-(4-phenylbutan-2-ylsulfanyl)-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-(2-fluorophenyl)-3-(4-phenylbutan-2-ylsulfanyl)-1H-1,2,4-triazole
PubChem CID60529871
Molecular FormulaC18H18FN3S
Molecular Weight327.43 g/mol
Exact Mass327.12
IUPAC Name5-(2-fluorophenyl)-3-(4-phenylbutan-2-ylsulfanyl)-1H-1,2,4-triazole
SMILESCC(CCc1ccccc1)Sc1n[nH]c(-c2ccccc2F)n1
InChIInChI=1S/C18H18FN3S/c1-13(11-12-14-7-3-2-4-8-14)23-18-20-17(21-22-18)15-9-5-6-10-16(15)19/h2-10,13H,11-12H2,1H3,(H,20,21,22)
InChIKeyKCYNLBJXUPEKKF-UHFFFAOYSA-N
XLogP4.72
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-(2-fluorophenyl)-3-(1-phenylethylsulfanyl)-1H-1,2,4-triazole
CID 84603154
(2S)-N-(benzylcarbamoyl)-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8954251
(2S)-N-benzyl-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]butanamide
CID 41195572
3-[1-(3,4-difluorophenyl)ethylsulfanyl]-5-(2-fluorophenyl)-1H-1,2,4-triazole
CID 60558864
(2S)-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)propan-1-one
CID 7770465
2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N,N-di(propan-2-yl)propanamide
CID 51235708
N-(2,6-dimethylphenyl)-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 51235703
(2S)-N-(tert-butylcarbamoyl)-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 27409116
(2S)-N-(2,6-dimethylphenyl)-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8954152
(2R)-N-(2,4-dimethylphenyl)-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8954004
N-(2,5-dimethylphenyl)-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 55422465
N-[2-(cyclohexen-1-yl)ethyl]-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 17402542

Frequently Asked Questions

What is the IUPAC name of 5-(2-fluorophenyl)-3-(4-phenylbutan-2-ylsulfanyl)-1H-1,2,4-triazole?
The IUPAC name of 5-(2-fluorophenyl)-3-(4-phenylbutan-2-ylsulfanyl)-1H-1,2,4-triazole (CID 60529871) is 5-(2-fluorophenyl)-3-(4-phenylbutan-2-ylsulfanyl)-1H-1,2,4-triazole.
What is the SMILES notation for 5-(2-fluorophenyl)-3-(4-phenylbutan-2-ylsulfanyl)-1H-1,2,4-triazole?
The canonical SMILES for 5-(2-fluorophenyl)-3-(4-phenylbutan-2-ylsulfanyl)-1H-1,2,4-triazole is CC(CCc1ccccc1)Sc1n[nH]c(-c2ccccc2F)n1.
What is the InChIKey of 5-(2-fluorophenyl)-3-(4-phenylbutan-2-ylsulfanyl)-1H-1,2,4-triazole?
The InChIKey is KCYNLBJXUPEKKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN3S/c1-13(11-12-14-7-3-2-4-8-14)23-18-20-17(21-22-18)15-9-5-6-10-16(15)19/h2-10,13H,11-12H2,1H3,(H,20,21,22).
What are the key properties of 5-(2-fluorophenyl)-3-(4-phenylbutan-2-ylsulfanyl)-1H-1,2,4-triazole?
5-(2-fluorophenyl)-3-(4-phenylbutan-2-ylsulfanyl)-1H-1,2,4-triazole has a molecular weight of 327.43 g/mol, XLogP of 4.72, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-fluorophenyl)-3-(4-phenylbutan-2-ylsulfanyl)-1H-1,2,4-triazole is sourced from PubChem (CID 60529871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).