3-[(2-fluorophenyl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one

C12H14FN3OS — CID 7455819

IUPAC3-[(2-fluorophenyl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one
SMILESCCCn1c(SCc2ccccc2F)n[nH]c1=O
InChIInChI=1S/C12H14FN3OS/c1-2-7-16-11(17)14-15-12(16)18-8-9-5-3-4-6-10(9)13/h3-6H,2,7-8H2,1H3,(H,14,17)
InChIKeyZFVAECXGOZRXAE-UHFFFAOYSA-N
MW267.33 g/mol
LogP2.41
Rot. Bonds5

About 3-[(2-fluorophenyl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one

3-[(2-fluorophenyl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one (PubChem CID 7455819) has the molecular formula C12H14FN3OS and a molecular weight of 267.33 g/mol. Its IUPAC name is 3-[(2-fluorophenyl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[(2-fluorophenyl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one
PubChem CID7455819
Molecular FormulaC12H14FN3OS
Molecular Weight267.33 g/mol
Exact Mass267.08
IUPAC Name3-[(2-fluorophenyl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one
SMILESCCCn1c(SCc2ccccc2F)n[nH]c1=O
InChIInChI=1S/C12H14FN3OS/c1-2-7-16-11(17)14-15-12(16)18-8-9-5-3-4-6-10(9)13/h3-6H,2,7-8H2,1H3,(H,14,17)
InChIKeyZFVAECXGOZRXAE-UHFFFAOYSA-N
XLogP2.41
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-fluoro-3-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid
CID 107119871
2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzohydrazide
CID 63582173
3-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one
CID 71995693
4-propyl-3-(pyridin-2-ylmethylsulfanyl)-1H-1,2,4-triazol-5-one
CID 17435353
2-amino-6-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid
CID 104825782
3-ethyl-5-[(2-fluorophenyl)methylsulfanyl]-4-propyl-1,2,4-triazole
CID 19716666
3-[(4-amino-2-chlorophenyl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one
CID 55129091
3-(1,3-benzothiazol-2-ylmethylsulfanyl)-4-propyl-1H-1,2,4-triazol-5-one
CID 2576421
3-(2-amino-3-fluorophenyl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
CID 62882302
3-[[1-(difluoromethyl)benzimidazol-2-yl]methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one
CID 32830038
3-[(E)-3-phenylprop-2-enyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
CID 8629955
3-(3-bromo-2-phenylpropyl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
CID 65016596

Frequently Asked Questions

What is the IUPAC name of 3-[(2-fluorophenyl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[(2-fluorophenyl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one (CID 7455819) is 3-[(2-fluorophenyl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[(2-fluorophenyl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[(2-fluorophenyl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one is CCCn1c(SCc2ccccc2F)n[nH]c1=O.
What is the InChIKey of 3-[(2-fluorophenyl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one?
The InChIKey is ZFVAECXGOZRXAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN3OS/c1-2-7-16-11(17)14-15-12(16)18-8-9-5-3-4-6-10(9)13/h3-6H,2,7-8H2,1H3,(H,14,17).
What are the key properties of 3-[(2-fluorophenyl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one?
3-[(2-fluorophenyl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one has a molecular weight of 267.33 g/mol, XLogP of 2.41, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-fluorophenyl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 7455819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).