N-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide

C19H16F3N5O3S — CID 112824172

IUPACN-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide
SMILESO=C(Nc1cccc(N2CCCS2(=O)=O)c1)c1cn(-c2ccccc2C(F)(F)F)nn1
InChIInChI=1S/C19H16F3N5O3S/c20-19(21,22)15-7-1-2-8-17(15)26-12-16(24-25-26)18(28)23-13-5-3-6-14(11-13)27-9-4-10-31(27,29)30/h1-3,5-8,11-12H,4,9-10H2,(H,23,28)
InChIKeyZDBYSWRWWNGRKA-UHFFFAOYSA-N
MW451.43 g/mol
LogP3.08
Rot. Bonds4

About N-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide

N-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide (PubChem CID 112824172) has the molecular formula C19H16F3N5O3S and a molecular weight of 451.43 g/mol. Its IUPAC name is N-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide.

Molecular Properties

Compound NameN-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide
PubChem CID112824172
Molecular FormulaC19H16F3N5O3S
Molecular Weight451.43 g/mol
Exact Mass451.09
IUPAC NameN-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide
SMILESO=C(Nc1cccc(N2CCCS2(=O)=O)c1)c1cn(-c2ccccc2C(F)(F)F)nn1
InChIInChI=1S/C19H16F3N5O3S/c20-19(21,22)15-7-1-2-8-17(15)26-12-16(24-25-26)18(28)23-13-5-3-6-14(11-13)27-9-4-10-31(27,29)30/h1-3,5-8,11-12H,4,9-10H2,(H,23,28)
InChIKeyZDBYSWRWWNGRKA-UHFFFAOYSA-N
XLogP3.08
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.43
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-(cyclopropanecarbonylamino)phenyl]-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide
CID 30886982
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N-(3-bromophenyl)-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide
CID 30876088
N-(3-nitrophenyl)-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide
CID 30876313
N-[3-(2-pyridin-2-ylethynyl)phenyl]-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide
CID 43072915
N-[3-(oxolan-2-ylmethoxy)phenyl]-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide
CID 46547192
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CID 30876378
N-[4-(2,2,2-trifluoroethoxy)phenyl]-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide
CID 30886976
methyl 4-pyrrolidin-1-yl-3-[[1-[2-(trifluoromethyl)phenyl]triazole-4-carbonyl]amino]benzoate
CID 112819534
N-(3-chloro-2-fluorophenyl)-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide
CID 30886939
3-[(1-phenyltriazole-4-carbonyl)amino]benzoic acid
CID 71942422
N-[3-(1,1-dioxothiazinan-2-yl)phenyl]-5-phenyl-1,2-oxazole-3-carboxamide
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Frequently Asked Questions

What is the IUPAC name of N-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide?
The IUPAC name of N-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide (CID 112824172) is N-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide.
What is the SMILES notation for N-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide?
The canonical SMILES for N-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide is O=C(Nc1cccc(N2CCCS2(=O)=O)c1)c1cn(-c2ccccc2C(F)(F)F)nn1.
What is the InChIKey of N-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide?
The InChIKey is ZDBYSWRWWNGRKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3N5O3S/c20-19(21,22)15-7-1-2-8-17(15)26-12-16(24-25-26)18(28)23-13-5-3-6-14(11-13)27-9-4-10-31(27,29)30/h1-3,5-8,11-12H,4,9-10H2,(H,23,28).
What are the key properties of N-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide?
N-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide has a molecular weight of 451.43 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide is sourced from PubChem (CID 112824172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).