2-(2,4-difluorophenyl)sulfanyl-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)acetamide

C14H14F2N4OS — CID 51076052

IUPAC2-(2,4-difluorophenyl)sulfanyl-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)acetamide
SMILESO=C(CSc1ccc(F)cc1F)NCc1nnc2n1CCC2
InChIInChI=1S/C14H14F2N4OS/c15-9-3-4-11(10(16)6-9)22-8-14(21)17-7-13-19-18-12-2-1-5-20(12)13/h3-4,6H,1-2,5,7-8H2,(H,17,21)
InChIKeyXUUFJRMKKBRHKF-UHFFFAOYSA-N
MW324.36 g/mol
LogP1.91
Rot. Bonds5

About 2-(2,4-difluorophenyl)sulfanyl-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)acetamide

2-(2,4-difluorophenyl)sulfanyl-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)acetamide (PubChem CID 51076052) has the molecular formula C14H14F2N4OS and a molecular weight of 324.36 g/mol. Its IUPAC name is 2-(2,4-difluorophenyl)sulfanyl-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)acetamide.

Molecular Properties

Compound Name2-(2,4-difluorophenyl)sulfanyl-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)acetamide
PubChem CID51076052
Molecular FormulaC14H14F2N4OS
Molecular Weight324.36 g/mol
Exact Mass324.09
IUPAC Name2-(2,4-difluorophenyl)sulfanyl-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)acetamide
SMILESO=C(CSc1ccc(F)cc1F)NCc1nnc2n1CCC2
InChIInChI=1S/C14H14F2N4OS/c15-9-3-4-11(10(16)6-9)22-8-14(21)17-7-13-19-18-12-2-1-5-20(12)13/h3-4,6H,1-2,5,7-8H2,(H,17,21)
InChIKeyXUUFJRMKKBRHKF-UHFFFAOYSA-N
XLogP1.91
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.36
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-(4-methylphenyl)sulfonylpropanamide
CID 31821292
N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N,3-dimethyl-2-phenylsulfanylbutanamide
CID 53557586
N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-2-(4-fluorophenyl)sulfanylacetamide
CID 8202472
2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylsulfanylethyl)acetamide
CID 8953823
2-(2-fluorophenyl)sulfanyl-1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]ethanone
CID 45879653
N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-(4-fluorophenyl)sulfanylpropanamide
CID 51076049
2-(4-fluorophenyl)sulfanyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)acetamide
CID 51266295
2-(4-fluorophenyl)sulfanyl-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]acetamide
CID 51307483
2-(4-fluorophenyl)sulfanyl-1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]ethanone
CID 51307998
2-(2-fluorophenyl)sulfanyl-1-[(2R)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]ethanone
CID 51938510
2-(2-fluorophenyl)sulfanyl-1-[(2S)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]ethanone
CID 51938511
N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-(2-fluorophenyl)sulfanylpropanamide
CID 53521459

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-difluorophenyl)sulfanyl-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)acetamide?
The IUPAC name of 2-(2,4-difluorophenyl)sulfanyl-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)acetamide (CID 51076052) is 2-(2,4-difluorophenyl)sulfanyl-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)acetamide.
What is the SMILES notation for 2-(2,4-difluorophenyl)sulfanyl-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)acetamide?
The canonical SMILES for 2-(2,4-difluorophenyl)sulfanyl-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)acetamide is O=C(CSc1ccc(F)cc1F)NCc1nnc2n1CCC2.
What is the InChIKey of 2-(2,4-difluorophenyl)sulfanyl-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)acetamide?
The InChIKey is XUUFJRMKKBRHKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F2N4OS/c15-9-3-4-11(10(16)6-9)22-8-14(21)17-7-13-19-18-12-2-1-5-20(12)13/h3-4,6H,1-2,5,7-8H2,(H,17,21).
What are the key properties of 2-(2,4-difluorophenyl)sulfanyl-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)acetamide?
2-(2,4-difluorophenyl)sulfanyl-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)acetamide has a molecular weight of 324.36 g/mol, XLogP of 1.91, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-difluorophenyl)sulfanyl-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)acetamide is sourced from PubChem (CID 51076052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).