1-(2-fluorophenyl)sulfanyl-3-(2-propan-2-yl-1,2,4-triazol-3-yl)propan-2-one

C14H16FN3OS — CID 66051312

IUPAC1-(2-fluorophenyl)sulfanyl-3-(2-propan-2-yl-1,2,4-triazol-3-yl)propan-2-one
SMILESCC(C)n1ncnc1CC(=O)CSc1ccccc1F
InChIInChI=1S/C14H16FN3OS/c1-10(2)18-14(16-9-17-18)7-11(19)8-20-13-6-4-3-5-12(13)15/h3-6,9-10H,7-8H2,1-2H3
InChIKeyBBYDIALINOCOAQ-UHFFFAOYSA-N
MW293.37 g/mol
LogP2.90
Rot. Bonds6

About 1-(2-fluorophenyl)sulfanyl-3-(2-propan-2-yl-1,2,4-triazol-3-yl)propan-2-one

1-(2-fluorophenyl)sulfanyl-3-(2-propan-2-yl-1,2,4-triazol-3-yl)propan-2-one (PubChem CID 66051312) has the molecular formula C14H16FN3OS and a molecular weight of 293.37 g/mol. Its IUPAC name is 1-(2-fluorophenyl)sulfanyl-3-(2-propan-2-yl-1,2,4-triazol-3-yl)propan-2-one.

Molecular Properties

Compound Name1-(2-fluorophenyl)sulfanyl-3-(2-propan-2-yl-1,2,4-triazol-3-yl)propan-2-one
PubChem CID66051312
Molecular FormulaC14H16FN3OS
Molecular Weight293.37 g/mol
Exact Mass293.10
IUPAC Name1-(2-fluorophenyl)sulfanyl-3-(2-propan-2-yl-1,2,4-triazol-3-yl)propan-2-one
SMILESCC(C)n1ncnc1CC(=O)CSc1ccccc1F
InChIInChI=1S/C14H16FN3OS/c1-10(2)18-14(16-9-17-18)7-11(19)8-20-13-6-4-3-5-12(13)15/h3-6,9-10H,7-8H2,1-2H3
InChIKeyBBYDIALINOCOAQ-UHFFFAOYSA-N
XLogP2.90
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3,4-difluorophenyl)sulfanyl-N-[2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]acetamide
CID 60284547
5-[(2-Fluorophenyl)sulfinylmethyl]-1-methyl-1,2,4-triazole
CID 65614001
5-[(4-Fluorophenyl)sulfinylmethyl]-1-methyl-1,2,4-triazole
CID 65614003
5-[(2-Fluorophenyl)sulfonylmethyl]-1-propyl-1,2,4-triazole
CID 65617010
5-[(2-Fluorophenyl)sulfonylmethyl]-1-propan-2-yl-1,2,4-triazole
CID 65617011
5-[(2-Fluorophenyl)sulfonylmethyl]-1-(2-methylpropyl)-1,2,4-triazole
CID 65617213
1-Ethyl-5-[(2-fluorophenyl)sulfinylmethyl]-1,2,4-triazole
CID 65617214
5-[(2-Fluorophenyl)sulfinylmethyl]-1-propyl-1,2,4-triazole
CID 65617215
5-[(2-Fluorophenyl)sulfinylmethyl]-1-propan-2-yl-1,2,4-triazole
CID 65617420
5-[(2-Fluorophenyl)sulfinylmethyl]-1-(2-methylpropyl)-1,2,4-triazole
CID 65617421
5-[(4-Fluorophenyl)sulfonylmethyl]-1-propyl-1,2,4-triazole
CID 65617622
5-[(4-Fluorophenyl)sulfonylmethyl]-1-propan-2-yl-1,2,4-triazole
CID 65617623

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluorophenyl)sulfanyl-3-(2-propan-2-yl-1,2,4-triazol-3-yl)propan-2-one?
The IUPAC name of 1-(2-fluorophenyl)sulfanyl-3-(2-propan-2-yl-1,2,4-triazol-3-yl)propan-2-one (CID 66051312) is 1-(2-fluorophenyl)sulfanyl-3-(2-propan-2-yl-1,2,4-triazol-3-yl)propan-2-one.
What is the SMILES notation for 1-(2-fluorophenyl)sulfanyl-3-(2-propan-2-yl-1,2,4-triazol-3-yl)propan-2-one?
The canonical SMILES for 1-(2-fluorophenyl)sulfanyl-3-(2-propan-2-yl-1,2,4-triazol-3-yl)propan-2-one is CC(C)n1ncnc1CC(=O)CSc1ccccc1F.
What is the InChIKey of 1-(2-fluorophenyl)sulfanyl-3-(2-propan-2-yl-1,2,4-triazol-3-yl)propan-2-one?
The InChIKey is BBYDIALINOCOAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FN3OS/c1-10(2)18-14(16-9-17-18)7-11(19)8-20-13-6-4-3-5-12(13)15/h3-6,9-10H,7-8H2,1-2H3.
What are the key properties of 1-(2-fluorophenyl)sulfanyl-3-(2-propan-2-yl-1,2,4-triazol-3-yl)propan-2-one?
1-(2-fluorophenyl)sulfanyl-3-(2-propan-2-yl-1,2,4-triazol-3-yl)propan-2-one has a molecular weight of 293.37 g/mol, XLogP of 2.90, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluorophenyl)sulfanyl-3-(2-propan-2-yl-1,2,4-triazol-3-yl)propan-2-one is sourced from PubChem (CID 66051312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).