2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-2-fluoroacetic acid

C10H12FN3O2S — CID 79357705

IUPAC2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-2-fluoroacetic acid
SMILESO=C(O)C(F)Sc1nnc(C2CC2)n1C1CC1
InChIInChI=1S/C10H12FN3O2S/c11-7(9(15)16)17-10-13-12-8(5-1-2-5)14(10)6-3-4-6/h5-7H,1-4H2,(H,15,16)
InChIKeyIXGTVLCYKWHDTM-UHFFFAOYSA-N
MW257.29 g/mol
LogP1.96
Rot. Bonds5

About 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-2-fluoroacetic acid

2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-2-fluoroacetic acid (PubChem CID 79357705) has the molecular formula C10H12FN3O2S and a molecular weight of 257.29 g/mol. Its IUPAC name is 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-2-fluoroacetic acid.

Molecular Properties

Compound Name2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-2-fluoroacetic acid
PubChem CID79357705
Molecular FormulaC10H12FN3O2S
Molecular Weight257.29 g/mol
Exact Mass257.06
IUPAC Name2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-2-fluoroacetic acid
SMILESO=C(O)C(F)Sc1nnc(C2CC2)n1C1CC1
InChIInChI=1S/C10H12FN3O2S/c11-7(9(15)16)17-10-13-12-8(5-1-2-5)14(10)6-3-4-6/h5-7H,1-4H2,(H,15,16)
InChIKeyIXGTVLCYKWHDTM-UHFFFAOYSA-N
XLogP1.96
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-2-fluoroacetic acid?
The IUPAC name of 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-2-fluoroacetic acid (CID 79357705) is 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-2-fluoroacetic acid.
What is the SMILES notation for 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-2-fluoroacetic acid?
The canonical SMILES for 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-2-fluoroacetic acid is O=C(O)C(F)Sc1nnc(C2CC2)n1C1CC1.
What is the InChIKey of 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-2-fluoroacetic acid?
The InChIKey is IXGTVLCYKWHDTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12FN3O2S/c11-7(9(15)16)17-10-13-12-8(5-1-2-5)14(10)6-3-4-6/h5-7H,1-4H2,(H,15,16).
What are the key properties of 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-2-fluoroacetic acid?
2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-2-fluoroacetic acid has a molecular weight of 257.29 g/mol, XLogP of 1.96, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-2-fluoroacetic acid is sourced from PubChem (CID 79357705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).