N-(2,4-difluorophenyl)-2-[(5-methyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide

C14H11F2N5O2S — CID 135436956

IUPACN-(2,4-difluorophenyl)-2-[(5-methyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide
SMILESCc1cc(=O)[nH]c2nnc(SCC(=O)Nc3ccc(F)cc3F)n12
InChIInChI=1S/C14H11F2N5O2S/c1-7-4-11(22)18-13-19-20-14(21(7)13)24-6-12(23)17-10-3-2-8(15)5-9(10)16/h2-5H,6H2,1H3,(H,17,23)(H,18,19,22)
InChIKeyMQNUSTIQVVJCPC-UHFFFAOYSA-N
MW351.34 g/mol
LogP1.74
Rot. Bonds4

About N-(2,4-difluorophenyl)-2-[(5-methyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide

N-(2,4-difluorophenyl)-2-[(5-methyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide (PubChem CID 135436956) has the molecular formula C14H11F2N5O2S and a molecular weight of 351.34 g/mol. Its IUPAC name is N-(2,4-difluorophenyl)-2-[(5-methyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2,4-difluorophenyl)-2-[(5-methyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide
PubChem CID135436956
Molecular FormulaC14H11F2N5O2S
Molecular Weight351.34 g/mol
Exact Mass351.06
IUPAC NameN-(2,4-difluorophenyl)-2-[(5-methyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide
SMILESCc1cc(=O)[nH]c2nnc(SCC(=O)Nc3ccc(F)cc3F)n12
InChIInChI=1S/C14H11F2N5O2S/c1-7-4-11(22)18-13-19-20-14(21(7)13)24-6-12(23)17-10-3-2-8(15)5-9(10)16/h2-5H,6H2,1H3,(H,17,23)(H,18,19,22)
InChIKeyMQNUSTIQVVJCPC-UHFFFAOYSA-N
XLogP1.74
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.34
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-Fluorophenyl)-2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 593552
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-fluorophenyl)acetamide
CID 2364876
N-(2-fluorophenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2661072
N-(2,4-difluorophenyl)-2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 703294
N-(2-fluorophenyl)-2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 701400
6-[[5-butan-2-ylsulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione
CID 4148196
2-{[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl}-N-(2-fluorophenyl)acetamide
CID 7287262
2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
CID 7287268
N-(2,5-Dimethylphenyl)-2-({7-oxo-5-phenyl-7H,8H-[1,2,4]triazolo[4,3-A]pyrimidin-3-YL}sulfanyl)acetamide
CID 135436979
N-(4-Ethylphenyl)-2-({7-oxo-5-phenyl-7H,8H-[1,2,4]triazolo[4,3-A]pyrimidin-3-YL}sulfanyl)acetamide
CID 135436980
N-methyl-2-((7-oxo-5-phenyl-7,8-dihydro-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)thio)-N-phenylacetamide
CID 135436988
2-({7-Oxo-5-phenyl-7H,8H-[1,2,4]triazolo[4,3-A]pyrimidin-3-YL}sulfanyl)-N-[2-(trifluoromethyl)phenyl]acetamide
CID 135436992

Frequently Asked Questions

What is the IUPAC name of N-(2,4-difluorophenyl)-2-[(5-methyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(2,4-difluorophenyl)-2-[(5-methyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide (CID 135436956) is N-(2,4-difluorophenyl)-2-[(5-methyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(2,4-difluorophenyl)-2-[(5-methyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(2,4-difluorophenyl)-2-[(5-methyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide is Cc1cc(=O)[nH]c2nnc(SCC(=O)Nc3ccc(F)cc3F)n12.
What is the InChIKey of N-(2,4-difluorophenyl)-2-[(5-methyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide?
The InChIKey is MQNUSTIQVVJCPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F2N5O2S/c1-7-4-11(22)18-13-19-20-14(21(7)13)24-6-12(23)17-10-3-2-8(15)5-9(10)16/h2-5H,6H2,1H3,(H,17,23)(H,18,19,22).
What are the key properties of N-(2,4-difluorophenyl)-2-[(5-methyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide?
N-(2,4-difluorophenyl)-2-[(5-methyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide has a molecular weight of 351.34 g/mol, XLogP of 1.74, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-difluorophenyl)-2-[(5-methyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 135436956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).