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

C12H14FN5OS — CID 865053

IUPAC2-[[5-[(4-fluoroanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCn1c(CNc2ccc(F)cc2)nnc1SCC(N)=O
InChIInChI=1S/C12H14FN5OS/c1-18-11(16-17-12(18)20-7-10(14)19)6-15-9-4-2-8(13)3-5-9/h2-5,15H,6-7H2,1H3,(H2,14,19)
InChIKeyPBBKRIUYRPVYJH-UHFFFAOYSA-N
MW295.34 g/mol
LogP1.14
Rot. Bonds6

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

2-[[5-[(4-fluoroanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 865053) has the molecular formula C12H14FN5OS and a molecular weight of 295.34 g/mol. Its IUPAC name is 2-[[5-[(4-fluoroanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound Name2-[[5-[(4-fluoroanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID865053
Molecular FormulaC12H14FN5OS
Molecular Weight295.34 g/mol
Exact Mass295.09
IUPAC Name2-[[5-[(4-fluoroanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCn1c(CNc2ccc(F)cc2)nnc1SCC(N)=O
InChIInChI=1S/C12H14FN5OS/c1-18-11(16-17-12(18)20-7-10(14)19)6-15-9-4-2-8(13)3-5-9/h2-5,15H,6-7H2,1H3,(H2,14,19)
InChIKeyPBBKRIUYRPVYJH-UHFFFAOYSA-N
XLogP1.14
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 51.14
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-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of 2-[[5-[(4-fluoroanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 865053) is 2-[[5-[(4-fluoroanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for 2-[[5-[(4-fluoroanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for 2-[[5-[(4-fluoroanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cn1c(CNc2ccc(F)cc2)nnc1SCC(N)=O.
What is the InChIKey of 2-[[5-[(4-fluoroanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is PBBKRIUYRPVYJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN5OS/c1-18-11(16-17-12(18)20-7-10(14)19)6-15-9-4-2-8(13)3-5-9/h2-5,15H,6-7H2,1H3,(H2,14,19).
What are the key properties of 2-[[5-[(4-fluoroanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
2-[[5-[(4-fluoroanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 295.34 g/mol, XLogP of 1.14, 6 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-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 865053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).