2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(difluoromethoxy)phenyl]acetamide

C12H13F2N5O2S — CID 2603803

IUPAC2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(difluoromethoxy)phenyl]acetamide
SMILESCc1nnc(SCC(=O)Nc2ccccc2OC(F)F)n1N
InChIInChI=1S/C12H13F2N5O2S/c1-7-17-18-12(19(7)15)22-6-10(20)16-8-4-2-3-5-9(8)21-11(13)14/h2-5,11H,6,15H2,1H3,(H,16,20)
InChIKeyOIRKKYROWLAQKU-UHFFFAOYSA-N
MW329.33 g/mol
LogP1.63
Rot. Bonds6

About 2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(difluoromethoxy)phenyl]acetamide

2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(difluoromethoxy)phenyl]acetamide (PubChem CID 2603803) has the molecular formula C12H13F2N5O2S and a molecular weight of 329.33 g/mol. Its IUPAC name is 2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(difluoromethoxy)phenyl]acetamide.

Molecular Properties

Compound Name2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(difluoromethoxy)phenyl]acetamide
PubChem CID2603803
Molecular FormulaC12H13F2N5O2S
Molecular Weight329.33 g/mol
Exact Mass329.08
IUPAC Name2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(difluoromethoxy)phenyl]acetamide
SMILESCc1nnc(SCC(=O)Nc2ccccc2OC(F)F)n1N
InChIInChI=1S/C12H13F2N5O2S/c1-7-17-18-12(19(7)15)22-6-10(20)16-8-4-2-3-5-9(8)21-11(13)14/h2-5,11H,6,15H2,1H3,(H,16,20)
InChIKeyOIRKKYROWLAQKU-UHFFFAOYSA-N
XLogP1.63
TPSA95.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.33
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(difluoromethoxy)phenyl]acetamide
CID 78763109
2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(difluoromethoxy)phenyl]acetamide
CID 2601722
2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenoxyphenyl)acetamide
CID 9273045
2-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(difluoromethoxy)phenyl]acetamide
CID 29338258
N-[2-(difluoromethoxy)phenyl]-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2478888
N-[2-(difluoromethoxy)phenyl]-2-(1-propan-2-yltetrazol-5-yl)sulfanylacetamide
CID 38131882
2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-bromophenyl)acetamide
CID 2603961
N-[2-(difluoromethoxy)phenyl]-2-(4-methylphenyl)sulfanylacetamide
CID 2995782
2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-[(2S)-butan-2-yl]phenyl]acetamide
CID 7845285
N-[2-(difluoromethoxy)phenyl]-2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 26895022
N-[2-(difluoromethoxy)phenyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2660781
N-[2-(difluoromethoxy)phenyl]-2-(2-fluorophenyl)sulfanylacetamide
CID 2591520

Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(difluoromethoxy)phenyl]acetamide?
The IUPAC name of 2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(difluoromethoxy)phenyl]acetamide (CID 2603803) is 2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(difluoromethoxy)phenyl]acetamide.
What is the SMILES notation for 2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(difluoromethoxy)phenyl]acetamide?
The canonical SMILES for 2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(difluoromethoxy)phenyl]acetamide is Cc1nnc(SCC(=O)Nc2ccccc2OC(F)F)n1N.
What is the InChIKey of 2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(difluoromethoxy)phenyl]acetamide?
The InChIKey is OIRKKYROWLAQKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2N5O2S/c1-7-17-18-12(19(7)15)22-6-10(20)16-8-4-2-3-5-9(8)21-11(13)14/h2-5,11H,6,15H2,1H3,(H,16,20).
What are the key properties of 2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(difluoromethoxy)phenyl]acetamide?
2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(difluoromethoxy)phenyl]acetamide has a molecular weight of 329.33 g/mol, XLogP of 1.63, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(difluoromethoxy)phenyl]acetamide is sourced from PubChem (CID 2603803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).