2-[1-(3-chloro-4-fluorophenyl)-5-[2-(methanesulfonamido)ethyl]-1,2,4-triazol-3-yl]acetamide

C13H15ClFN5O3S — CID 72911814

IUPAC2-[1-(3-chloro-4-fluorophenyl)-5-[2-(methanesulfonamido)ethyl]-1,2,4-triazol-3-yl]acetamide
SMILESCS(=O)(=O)NCCc1nc(CC(N)=O)nn1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C13H15ClFN5O3S/c1-24(22,23)17-5-4-13-18-12(7-11(16)21)19-20(13)8-2-3-10(15)9(14)6-8/h2-3,6,17H,4-5,7H2,1H3,(H2,16,21)
InChIKeyNGMDFPAUYSTDJV-UHFFFAOYSA-N
MW375.81 g/mol
LogP0.18
Rot. Bonds7

About 2-[1-(3-chloro-4-fluorophenyl)-5-[2-(methanesulfonamido)ethyl]-1,2,4-triazol-3-yl]acetamide

2-[1-(3-chloro-4-fluorophenyl)-5-[2-(methanesulfonamido)ethyl]-1,2,4-triazol-3-yl]acetamide (PubChem CID 72911814) has the molecular formula C13H15ClFN5O3S and a molecular weight of 375.81 g/mol. Its IUPAC name is 2-[1-(3-chloro-4-fluorophenyl)-5-[2-(methanesulfonamido)ethyl]-1,2,4-triazol-3-yl]acetamide.

Molecular Properties

Compound Name2-[1-(3-chloro-4-fluorophenyl)-5-[2-(methanesulfonamido)ethyl]-1,2,4-triazol-3-yl]acetamide
PubChem CID72911814
Molecular FormulaC13H15ClFN5O3S
Molecular Weight375.81 g/mol
Exact Mass375.06
IUPAC Name2-[1-(3-chloro-4-fluorophenyl)-5-[2-(methanesulfonamido)ethyl]-1,2,4-triazol-3-yl]acetamide
SMILESCS(=O)(=O)NCCc1nc(CC(N)=O)nn1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C13H15ClFN5O3S/c1-24(22,23)17-5-4-13-18-12(7-11(16)21)19-20(13)8-2-3-10(15)9(14)6-8/h2-3,6,17H,4-5,7H2,1H3,(H2,16,21)
InChIKeyNGMDFPAUYSTDJV-UHFFFAOYSA-N
XLogP0.18
TPSA119.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.81
LogP ≤ 50.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-(3-chloro-4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]ethanamine
CID 82482089
2-[2-(3,4-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]ethanamine
CID 96667858
1-(3-chloro-4-fluorophenyl)-3-ethyl-5-(triazol-1-ylmethyl)-1,2,4-triazole
CID 72887404
2-[5-[(1S,3S,4S)-3-amino-4-hydroxycyclopentyl]-1-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]acetamide
CID 166615007
methyl 5-amino-1-(3-chloro-4-fluorophenyl)pyrazole-3-carboxylate
CID 82305712
methyl 5-amino-1-(3-chloro-4-fluorophenyl)triazole-4-carboxylate
CID 82195428
1-[2-(3-chloro-4-fluorophenyl)-5-propyl-1,2,4-triazol-3-yl]hexan-1-ol
CID 155966337
ethyl 1-(3-chloro-4-fluorophenyl)-5-methylpyrazole-4-carboxylate
CID 83401193
5-amino-1-(3-chloro-4-fluorophenyl)-4-methylpyrazole-3-carboxylic acid
CID 82590028
(3R)-1-[[2-(3-chloro-4-fluorophenyl)-5-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]piperidin-3-ol
CID 97435047
1-(3-chloro-4-fluorophenyl)-3-(ethylaminomethyl)-6-methylpyridazin-4-one
CID 82420484
1-(3-chloro-4-fluorophenyl)-3-(2-methylpropyl)-5-propan-2-ylpyrazole-4-carboxylic acid
CID 3699576

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-chloro-4-fluorophenyl)-5-[2-(methanesulfonamido)ethyl]-1,2,4-triazol-3-yl]acetamide?
The IUPAC name of 2-[1-(3-chloro-4-fluorophenyl)-5-[2-(methanesulfonamido)ethyl]-1,2,4-triazol-3-yl]acetamide (CID 72911814) is 2-[1-(3-chloro-4-fluorophenyl)-5-[2-(methanesulfonamido)ethyl]-1,2,4-triazol-3-yl]acetamide.
What is the SMILES notation for 2-[1-(3-chloro-4-fluorophenyl)-5-[2-(methanesulfonamido)ethyl]-1,2,4-triazol-3-yl]acetamide?
The canonical SMILES for 2-[1-(3-chloro-4-fluorophenyl)-5-[2-(methanesulfonamido)ethyl]-1,2,4-triazol-3-yl]acetamide is CS(=O)(=O)NCCc1nc(CC(N)=O)nn1-c1ccc(F)c(Cl)c1.
What is the InChIKey of 2-[1-(3-chloro-4-fluorophenyl)-5-[2-(methanesulfonamido)ethyl]-1,2,4-triazol-3-yl]acetamide?
The InChIKey is NGMDFPAUYSTDJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClFN5O3S/c1-24(22,23)17-5-4-13-18-12(7-11(16)21)19-20(13)8-2-3-10(15)9(14)6-8/h2-3,6,17H,4-5,7H2,1H3,(H2,16,21).
What are the key properties of 2-[1-(3-chloro-4-fluorophenyl)-5-[2-(methanesulfonamido)ethyl]-1,2,4-triazol-3-yl]acetamide?
2-[1-(3-chloro-4-fluorophenyl)-5-[2-(methanesulfonamido)ethyl]-1,2,4-triazol-3-yl]acetamide has a molecular weight of 375.81 g/mol, XLogP of 0.18, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-chloro-4-fluorophenyl)-5-[2-(methanesulfonamido)ethyl]-1,2,4-triazol-3-yl]acetamide is sourced from PubChem (CID 72911814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).