N-(2-propan-2-yloxyphenyl)-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide

C14H12F3N5O2S — CID 110385093

IUPACN-(2-propan-2-yloxyphenyl)-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide
SMILESCC(C)Oc1ccccc1NC(=O)c1nn2c(C(F)(F)F)nnc2s1
InChIInChI=1S/C14H12F3N5O2S/c1-7(2)24-9-6-4-3-5-8(9)18-10(23)11-21-22-12(14(15,16)17)19-20-13(22)25-11/h3-7H,1-2H3,(H,18,23)
InChIKeyYEDIEFNCASMDCJ-UHFFFAOYSA-N
MW371.34 g/mol
LogP3.24
Rot. Bonds4

About N-(2-propan-2-yloxyphenyl)-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide

N-(2-propan-2-yloxyphenyl)-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide (PubChem CID 110385093) has the molecular formula C14H12F3N5O2S and a molecular weight of 371.34 g/mol. Its IUPAC name is N-(2-propan-2-yloxyphenyl)-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide.

Molecular Properties

Compound NameN-(2-propan-2-yloxyphenyl)-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide
PubChem CID110385093
Molecular FormulaC14H12F3N5O2S
Molecular Weight371.34 g/mol
Exact Mass371.07
IUPAC NameN-(2-propan-2-yloxyphenyl)-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide
SMILESCC(C)Oc1ccccc1NC(=O)c1nn2c(C(F)(F)F)nnc2s1
InChIInChI=1S/C14H12F3N5O2S/c1-7(2)24-9-6-4-3-5-8(9)18-10(23)11-21-22-12(14(15,16)17)19-20-13(22)25-11/h3-7H,1-2H3,(H,18,23)
InChIKeyYEDIEFNCASMDCJ-UHFFFAOYSA-N
XLogP3.24
TPSA81.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.34
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(2-ethoxyphenyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2533199
N-(2-methoxyphenyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2533244
2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(difluoromethoxy)phenyl]acetamide
CID 2603803
2-{[4-amino-5-(trifluoromethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(2-methoxyphenyl)acetamide
CID 3678517
N-[2-(difluoromethoxy)phenyl]-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3720294
(2S)-2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)propanamide
CID 7845404
(2R)-2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)propanamide
CID 7845405
2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethoxyphenyl)acetamide
CID 7845563
2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(difluoromethoxy)phenyl]acetamide
CID 7876298
2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenoxyphenyl)acetamide
CID 8306291
N-[2-(difluoromethoxy)phenyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 8337878
(2R)-N-(2-ethoxyphenyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8937546

Frequently Asked Questions

What is the IUPAC name of N-(2-propan-2-yloxyphenyl)-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide?
The IUPAC name of N-(2-propan-2-yloxyphenyl)-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide (CID 110385093) is N-(2-propan-2-yloxyphenyl)-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide.
What is the SMILES notation for N-(2-propan-2-yloxyphenyl)-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide?
The canonical SMILES for N-(2-propan-2-yloxyphenyl)-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide is CC(C)Oc1ccccc1NC(=O)c1nn2c(C(F)(F)F)nnc2s1.
What is the InChIKey of N-(2-propan-2-yloxyphenyl)-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide?
The InChIKey is YEDIEFNCASMDCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3N5O2S/c1-7(2)24-9-6-4-3-5-8(9)18-10(23)11-21-22-12(14(15,16)17)19-20-13(22)25-11/h3-7H,1-2H3,(H,18,23).
What are the key properties of N-(2-propan-2-yloxyphenyl)-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide?
N-(2-propan-2-yloxyphenyl)-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide has a molecular weight of 371.34 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-propan-2-yloxyphenyl)-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide is sourced from PubChem (CID 110385093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).