3-ethyl-5-[(2-fluorophenyl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazole

C16H20FN3OS — CID 19716151

IUPAC3-ethyl-5-[(2-fluorophenyl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazole
SMILESCCc1nnc(SCc2ccccc2F)n1CC1CCCO1
InChIInChI=1S/C16H20FN3OS/c1-2-15-18-19-16(20(15)10-13-7-5-9-21-13)22-11-12-6-3-4-8-14(12)17/h3-4,6,8,13H,2,5,7,9-11H2,1H3
InChIKeyXEAMXPPFTZCKGQ-UHFFFAOYSA-N
MW321.42 g/mol
LogP3.45
Rot. Bonds6

About 3-ethyl-5-[(2-fluorophenyl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazole

3-ethyl-5-[(2-fluorophenyl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazole (PubChem CID 19716151) has the molecular formula C16H20FN3OS and a molecular weight of 321.42 g/mol. Its IUPAC name is 3-ethyl-5-[(2-fluorophenyl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-ethyl-5-[(2-fluorophenyl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazole
PubChem CID19716151
Molecular FormulaC16H20FN3OS
Molecular Weight321.42 g/mol
Exact Mass321.13
IUPAC Name3-ethyl-5-[(2-fluorophenyl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazole
SMILESCCc1nnc(SCc2ccccc2F)n1CC1CCCO1
InChIInChI=1S/C16H20FN3OS/c1-2-15-18-19-16(20(15)10-13-7-5-9-21-13)22-11-12-6-3-4-8-14(12)17/h3-4,6,8,13H,2,5,7,9-11H2,1H3
InChIKeyXEAMXPPFTZCKGQ-UHFFFAOYSA-N
XLogP3.45
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-ethyl-5-[(2-fluorophenyl)methylsulfanyl]-4-propyl-1,2,4-triazole
CID 19716666
N-[[5-[(2-chlorophenyl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]methyl]-4-fluoroaniline
CID 3142747
N-methyl-N-[[5-[(2-methylphenyl)methylsulfanyl]-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]methyl]-1-pyridin-2-ylmethanamine
CID 42482905
2-[5-[(2-fluorophenyl)methylsulfanyl]-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]thieno[2,3-b]pyridin-3-amine
CID 95060728
3-[5-[(2-bromophenyl)methylsulfanyl]-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]propanamide
CID 31044751
N-methyl-1-(5-methylfuran-2-yl)-N-[[5-[(2-methylphenyl)methylsulfanyl]-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]methyl]methanamine
CID 26350144
N-methyl-1-(5-methylfuran-2-yl)-N-[[5-[(2-methylphenyl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]methyl]methanamine
CID 45244758
3-[5-(naphthalen-1-ylmethylsulfanyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide
CID 18166828
4-chloro-2-[[methyl-[[5-[(2-methylphenyl)methylsulfanyl]-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]methyl]amino]methyl]phenol
CID 26345375
N-(3-chloro-4-fluorophenyl)-2-[[5-ethyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19716289
3-(4-fluorophenyl)-5-(naphthalen-1-ylmethylsulfanyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazole
CID 7252230
3-(4-fluorophenyl)-5-(naphthalen-1-ylmethylsulfanyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazole
CID 7252231

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-5-[(2-fluorophenyl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazole?
The IUPAC name of 3-ethyl-5-[(2-fluorophenyl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazole (CID 19716151) is 3-ethyl-5-[(2-fluorophenyl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazole.
What is the SMILES notation for 3-ethyl-5-[(2-fluorophenyl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazole?
The canonical SMILES for 3-ethyl-5-[(2-fluorophenyl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazole is CCc1nnc(SCc2ccccc2F)n1CC1CCCO1.
What is the InChIKey of 3-ethyl-5-[(2-fluorophenyl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazole?
The InChIKey is XEAMXPPFTZCKGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FN3OS/c1-2-15-18-19-16(20(15)10-13-7-5-9-21-13)22-11-12-6-3-4-8-14(12)17/h3-4,6,8,13H,2,5,7,9-11H2,1H3.
What are the key properties of 3-ethyl-5-[(2-fluorophenyl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazole?
3-ethyl-5-[(2-fluorophenyl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazole has a molecular weight of 321.42 g/mol, XLogP of 3.45, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-5-[(2-fluorophenyl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazole is sourced from PubChem (CID 19716151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).