2-methyl-5-[[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methylcarbamoyl]triazole-4-carboxylic acid

C14H11F3N6O3 — CID 167929288

IUPAC2-methyl-5-[[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methylcarbamoyl]triazole-4-carboxylic acid
SMILESCn1nc(C(=O)O)c(C(=O)NCc2ccc(C3(C(F)(F)F)N=N3)cc2)n1
InChIInChI=1S/C14H11F3N6O3/c1-23-19-9(10(20-23)12(25)26)11(24)18-6-7-2-4-8(5-3-7)13(21-22-13)14(15,16)17/h2-5H,6H2,1H3,(H,18,24)(H,25,26)
InChIKeyPSYJIEDAEKFDFD-UHFFFAOYSA-N
MW368.28 g/mol
LogP1.62
Rot. Bonds5

About 2-methyl-5-[[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methylcarbamoyl]triazole-4-carboxylic acid

2-methyl-5-[[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methylcarbamoyl]triazole-4-carboxylic acid (PubChem CID 167929288) has the molecular formula C14H11F3N6O3 and a molecular weight of 368.28 g/mol. Its IUPAC name is 2-methyl-5-[[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methylcarbamoyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name2-methyl-5-[[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methylcarbamoyl]triazole-4-carboxylic acid
PubChem CID167929288
Molecular FormulaC14H11F3N6O3
Molecular Weight368.28 g/mol
Exact Mass368.08
IUPAC Name2-methyl-5-[[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methylcarbamoyl]triazole-4-carboxylic acid
SMILESCn1nc(C(=O)O)c(C(=O)NCc2ccc(C3(C(F)(F)F)N=N3)cc2)n1
InChIInChI=1S/C14H11F3N6O3/c1-23-19-9(10(20-23)12(25)26)11(24)18-6-7-2-4-8(5-3-7)13(21-22-13)14(15,16)17/h2-5H,6H2,1H3,(H,18,24)(H,25,26)
InChIKeyPSYJIEDAEKFDFD-UHFFFAOYSA-N
XLogP1.62
TPSA121.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.28
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(3R)-3-amino-4-phenyl-N-[[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methyl]butanamide
CID 167758030
N-(3,3-dimethylbutyl)-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide
CID 134402528
[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]-ditritiomethanol
CID 10513097
3-(4-ethylphenyl)-3-(trifluoromethyl)diazirine
CID 123482396
N-[(4-tert-butylphenyl)methyl]-4-chloro-5-(1,1-difluoroethyl)-1-methylpyrazole-3-carboxamide
CID 24865553
N-[(4-fluorophenyl)methyl]-1-methylindazole-3-carboxamide
CID 71822185
5-[(4-fluorophenyl)methylcarbamoyl]-1-methylpyrazole-3-carboxylic acid
CID 4777142
[4-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]phenyl]methylcarbamic acid
CID 129139581
2-hydroxy-3-[[3-[3-(trifluoromethyl)diazirin-3-yl]benzoyl]amino]propanoic acid
CID 167869861
4-(benzamidomethyl)benzoic acid
CID 10879683
4-[[(3-ethyl-1-methylpyrazole-5-carbonyl)amino]methyl]benzoic acid
CID 66121497
N-[[4-(trifluoromethyl)phenyl]methyl]benzamide
CID 22225397

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methylcarbamoyl]triazole-4-carboxylic acid?
The IUPAC name of 2-methyl-5-[[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methylcarbamoyl]triazole-4-carboxylic acid (CID 167929288) is 2-methyl-5-[[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methylcarbamoyl]triazole-4-carboxylic acid.
What is the SMILES notation for 2-methyl-5-[[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methylcarbamoyl]triazole-4-carboxylic acid?
The canonical SMILES for 2-methyl-5-[[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methylcarbamoyl]triazole-4-carboxylic acid is Cn1nc(C(=O)O)c(C(=O)NCc2ccc(C3(C(F)(F)F)N=N3)cc2)n1.
What is the InChIKey of 2-methyl-5-[[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methylcarbamoyl]triazole-4-carboxylic acid?
The InChIKey is PSYJIEDAEKFDFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3N6O3/c1-23-19-9(10(20-23)12(25)26)11(24)18-6-7-2-4-8(5-3-7)13(21-22-13)14(15,16)17/h2-5H,6H2,1H3,(H,18,24)(H,25,26).
What are the key properties of 2-methyl-5-[[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methylcarbamoyl]triazole-4-carboxylic acid?
2-methyl-5-[[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methylcarbamoyl]triazole-4-carboxylic acid has a molecular weight of 368.28 g/mol, XLogP of 1.62, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methylcarbamoyl]triazole-4-carboxylic acid is sourced from PubChem (CID 167929288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).