4-cyclopropyl-3-[1-(4-fluorophenyl)-1-oxopropan-2-yl]sulfanyl-1H-1,2,4-triazol-5-one

C14H14FN3O2S — CID 17408394

IUPAC4-cyclopropyl-3-[1-(4-fluorophenyl)-1-oxopropan-2-yl]sulfanyl-1H-1,2,4-triazol-5-one
SMILESCC(Sc1n[nH]c(=O)n1C1CC1)C(=O)c1ccc(F)cc1
InChIInChI=1S/C14H14FN3O2S/c1-8(12(19)9-2-4-10(15)5-3-9)21-14-17-16-13(20)18(14)11-6-7-11/h2-5,8,11H,6-7H2,1H3,(H,16,20)
InChIKeySEUCSEJNACGOPY-UHFFFAOYSA-N
MW307.35 g/mol
LogP2.41
Rot. Bonds5

About 4-cyclopropyl-3-[1-(4-fluorophenyl)-1-oxopropan-2-yl]sulfanyl-1H-1,2,4-triazol-5-one

4-cyclopropyl-3-[1-(4-fluorophenyl)-1-oxopropan-2-yl]sulfanyl-1H-1,2,4-triazol-5-one (PubChem CID 17408394) has the molecular formula C14H14FN3O2S and a molecular weight of 307.35 g/mol. Its IUPAC name is 4-cyclopropyl-3-[1-(4-fluorophenyl)-1-oxopropan-2-yl]sulfanyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-cyclopropyl-3-[1-(4-fluorophenyl)-1-oxopropan-2-yl]sulfanyl-1H-1,2,4-triazol-5-one
PubChem CID17408394
Molecular FormulaC14H14FN3O2S
Molecular Weight307.35 g/mol
Exact Mass307.08
IUPAC Name4-cyclopropyl-3-[1-(4-fluorophenyl)-1-oxopropan-2-yl]sulfanyl-1H-1,2,4-triazol-5-one
SMILESCC(Sc1n[nH]c(=O)n1C1CC1)C(=O)c1ccc(F)cc1
InChIInChI=1S/C14H14FN3O2S/c1-8(12(19)9-2-4-10(15)5-3-9)21-14-17-16-13(20)18(14)11-6-7-11/h2-5,8,11H,6-7H2,1H3,(H,16,20)
InChIKeySEUCSEJNACGOPY-UHFFFAOYSA-N
XLogP2.41
TPSA67.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-3-[1-(4-fluorophenyl)-1-oxopropan-2-yl]sulfanyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-cyclopropyl-3-[1-(4-fluorophenyl)-1-oxopropan-2-yl]sulfanyl-1H-1,2,4-triazol-5-one (CID 17408394) is 4-cyclopropyl-3-[1-(4-fluorophenyl)-1-oxopropan-2-yl]sulfanyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-cyclopropyl-3-[1-(4-fluorophenyl)-1-oxopropan-2-yl]sulfanyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-cyclopropyl-3-[1-(4-fluorophenyl)-1-oxopropan-2-yl]sulfanyl-1H-1,2,4-triazol-5-one is CC(Sc1n[nH]c(=O)n1C1CC1)C(=O)c1ccc(F)cc1.
What is the InChIKey of 4-cyclopropyl-3-[1-(4-fluorophenyl)-1-oxopropan-2-yl]sulfanyl-1H-1,2,4-triazol-5-one?
The InChIKey is SEUCSEJNACGOPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FN3O2S/c1-8(12(19)9-2-4-10(15)5-3-9)21-14-17-16-13(20)18(14)11-6-7-11/h2-5,8,11H,6-7H2,1H3,(H,16,20).
What are the key properties of 4-cyclopropyl-3-[1-(4-fluorophenyl)-1-oxopropan-2-yl]sulfanyl-1H-1,2,4-triazol-5-one?
4-cyclopropyl-3-[1-(4-fluorophenyl)-1-oxopropan-2-yl]sulfanyl-1H-1,2,4-triazol-5-one has a molecular weight of 307.35 g/mol, XLogP of 2.41, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-3-[1-(4-fluorophenyl)-1-oxopropan-2-yl]sulfanyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 17408394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).