2-[[5-[(4-fluoroanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid

C17H15FN4O2S — CID 1151080

IUPAC2-[[5-[(4-fluoroanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1nnc(CNc2ccc(F)cc2)n1-c1ccccc1
InChIInChI=1S/C17H15FN4O2S/c18-12-6-8-13(9-7-12)19-10-15-20-21-17(25-11-16(23)24)22(15)14-4-2-1-3-5-14/h1-9,19H,10-11H2,(H,23,24)
InChIKeyYQNVXMPOKXKTHO-UHFFFAOYSA-N
MW358.40 g/mol
LogP3.20
Rot. Bonds7

About 2-[[5-[(4-fluoroanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid

2-[[5-[(4-fluoroanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 1151080) has the molecular formula C17H15FN4O2S and a molecular weight of 358.40 g/mol. Its IUPAC name is 2-[[5-[(4-fluoroanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-[(4-fluoroanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID1151080
Molecular FormulaC17H15FN4O2S
Molecular Weight358.40 g/mol
Exact Mass358.09
IUPAC Name2-[[5-[(4-fluoroanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1nnc(CNc2ccc(F)cc2)n1-c1ccccc1
InChIInChI=1S/C17H15FN4O2S/c18-12-6-8-13(9-7-12)19-10-15-20-21-17(25-11-16(23)24)22(15)14-4-2-1-3-5-14/h1-9,19H,10-11H2,(H,23,24)
InChIKeyYQNVXMPOKXKTHO-UHFFFAOYSA-N
XLogP3.20
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(4-fluoroanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-[(4-fluoroanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 1151080) is 2-[[5-[(4-fluoroanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-[(4-fluoroanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-[(4-fluoroanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is O=C(O)CSc1nnc(CNc2ccc(F)cc2)n1-c1ccccc1.
What is the InChIKey of 2-[[5-[(4-fluoroanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is YQNVXMPOKXKTHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN4O2S/c18-12-6-8-13(9-7-12)19-10-15-20-21-17(25-11-16(23)24)22(15)14-4-2-1-3-5-14/h1-9,19H,10-11H2,(H,23,24).
What are the key properties of 2-[[5-[(4-fluoroanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-[(4-fluoroanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 358.40 g/mol, XLogP of 3.20, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(4-fluoroanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 1151080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).