3-[(4-fluorophenyl)sulfinylmethyl]-4,5-dimethyl-1,2,4-triazole

C11H12FN3OS — CID 64717120

IUPAC3-[(4-fluorophenyl)sulfinylmethyl]-4,5-dimethyl-1,2,4-triazole
SMILESCc1nnc(CS(=O)c2ccc(F)cc2)n1C
InChIInChI=1S/C11H12FN3OS/c1-8-13-14-11(15(8)2)7-17(16)10-5-3-9(12)4-6-10/h3-6H,7H2,1-2H3
InChIKeyJIHPIKHNVCIACT-UHFFFAOYSA-N
MW253.30 g/mol
LogP1.57
Rot. Bonds3

About 3-[(4-fluorophenyl)sulfinylmethyl]-4,5-dimethyl-1,2,4-triazole

3-[(4-fluorophenyl)sulfinylmethyl]-4,5-dimethyl-1,2,4-triazole (PubChem CID 64717120) has the molecular formula C11H12FN3OS and a molecular weight of 253.30 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)sulfinylmethyl]-4,5-dimethyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[(4-fluorophenyl)sulfinylmethyl]-4,5-dimethyl-1,2,4-triazole
PubChem CID64717120
Molecular FormulaC11H12FN3OS
Molecular Weight253.30 g/mol
Exact Mass253.07
IUPAC Name3-[(4-fluorophenyl)sulfinylmethyl]-4,5-dimethyl-1,2,4-triazole
SMILESCc1nnc(CS(=O)c2ccc(F)cc2)n1C
InChIInChI=1S/C11H12FN3OS/c1-8-13-14-11(15(8)2)7-17(16)10-5-3-9(12)4-6-10/h3-6H,7H2,1-2H3
InChIKeyJIHPIKHNVCIACT-UHFFFAOYSA-N
XLogP1.57
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

7-[2-(benzenesulfonyl)ethyl]-3-ethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
CID 53570268
7-[2-(benzenesulfonyl)ethyl]-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
CID 53575814
7-[3-(benzenesulfonyl)propyl]-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
CID 53595814
3-Ethyl-4-methyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazole
CID 71934683
3,4-Dimethyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazole
CID 75418963
3-[2-(4-Fluorophenyl)sulfonylethylsulfanyl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazole
CID 2822460
3-[(3-Bromophenyl)sulfonylmethyl]-4-ethyl-5-methyl-1,2,4-triazole
CID 84595713
3-[[(1S)-1-(2,6-difluorophenyl)ethyl]sulfonylmethyl]-4,5-dimethyl-1,2,4-triazole
CID 97108724
N-methyl-N-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]-2-(phenylsulfonyl)ethanamine
CID 129487050
5-[(2-Fluorophenyl)sulfanylmethyl]-1-propyltetrazole
CID 53522377
7-[3-(4-fluorophenyl)sulfonylpropyl]-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
CID 53572985
3-[3-(4-Fluorophenyl)sulfonylpropylsulfanyl]-5-methyl-4-prop-2-enyl-1,2,4-triazole
CID 56066767

Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorophenyl)sulfinylmethyl]-4,5-dimethyl-1,2,4-triazole?
The IUPAC name of 3-[(4-fluorophenyl)sulfinylmethyl]-4,5-dimethyl-1,2,4-triazole (CID 64717120) is 3-[(4-fluorophenyl)sulfinylmethyl]-4,5-dimethyl-1,2,4-triazole.
What is the SMILES notation for 3-[(4-fluorophenyl)sulfinylmethyl]-4,5-dimethyl-1,2,4-triazole?
The canonical SMILES for 3-[(4-fluorophenyl)sulfinylmethyl]-4,5-dimethyl-1,2,4-triazole is Cc1nnc(CS(=O)c2ccc(F)cc2)n1C.
What is the InChIKey of 3-[(4-fluorophenyl)sulfinylmethyl]-4,5-dimethyl-1,2,4-triazole?
The InChIKey is JIHPIKHNVCIACT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FN3OS/c1-8-13-14-11(15(8)2)7-17(16)10-5-3-9(12)4-6-10/h3-6H,7H2,1-2H3.
What are the key properties of 3-[(4-fluorophenyl)sulfinylmethyl]-4,5-dimethyl-1,2,4-triazole?
3-[(4-fluorophenyl)sulfinylmethyl]-4,5-dimethyl-1,2,4-triazole has a molecular weight of 253.30 g/mol, XLogP of 1.57, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorophenyl)sulfinylmethyl]-4,5-dimethyl-1,2,4-triazole is sourced from PubChem (CID 64717120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).