1-benzyl-N-methyl-5-[(2,2,2-trifluoroacetyl)amino]triazole-4-carboxamide

C13H12F3N5O2 — CID 713871

IUPAC1-benzyl-N-methyl-5-[(2,2,2-trifluoroacetyl)amino]triazole-4-carboxamide
SMILESCNC(=O)c1nnn(Cc2ccccc2)c1NC(=O)C(F)(F)F
InChIInChI=1S/C13H12F3N5O2/c1-17-11(22)9-10(18-12(23)13(14,15)16)21(20-19-9)7-8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H,17,22)(H,18,23)
InChIKeyIDYALEAGQGDBRT-UHFFFAOYSA-N
MW327.27 g/mol
LogP1.19
Rot. Bonds4

About 1-benzyl-N-methyl-5-[(2,2,2-trifluoroacetyl)amino]triazole-4-carboxamide

1-benzyl-N-methyl-5-[(2,2,2-trifluoroacetyl)amino]triazole-4-carboxamide (PubChem CID 713871) has the molecular formula C13H12F3N5O2 and a molecular weight of 327.27 g/mol. Its IUPAC name is 1-benzyl-N-methyl-5-[(2,2,2-trifluoroacetyl)amino]triazole-4-carboxamide.

Molecular Properties

Compound Name1-benzyl-N-methyl-5-[(2,2,2-trifluoroacetyl)amino]triazole-4-carboxamide
PubChem CID713871
Molecular FormulaC13H12F3N5O2
Molecular Weight327.27 g/mol
Exact Mass327.09
IUPAC Name1-benzyl-N-methyl-5-[(2,2,2-trifluoroacetyl)amino]triazole-4-carboxamide
SMILESCNC(=O)c1nnn(Cc2ccccc2)c1NC(=O)C(F)(F)F
InChIInChI=1S/C13H12F3N5O2/c1-17-11(22)9-10(18-12(23)13(14,15)16)21(20-19-9)7-8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H,17,22)(H,18,23)
InChIKeyIDYALEAGQGDBRT-UHFFFAOYSA-N
XLogP1.19
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.27
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-Benzyl-5-methyl-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-ol
CID 135447439
3-benzyl-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-ol
CID 135412542
5-Amino-1-benzyl-1H-1,2,3-triazole-4-carboxamide
CID 225435
5-Amino-N,1-dibenzyl-1H-1,2,3-triazole-4-carboxamide
CID 562160
6-allyl-3-(4-fluorobenzyl)-3,6-dihydro-7H-[1,2,3]triazolo[4,5-d]pyrimidin-7-one
CID 2813777
3-(4-fluorobenzyl)-6-(2-oxo-2-(piperidin-1-yl)ethyl)-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7(6H)-one
CID 3235807
3-(4-fluorobenzyl)-6-(2-methylbenzyl)-3,6-dihydro-7H-[1,2,3]triazolo[4,5-d]pyrimidin-7-one
CID 3236219
N-cyclopentyl-2-[3-(4-fluorobenzyl)-7-oxo-3,7-dihydro-6H-[1,2,3]triazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 3240769
3-(4-fluorobenzyl)-6-(3-methylbenzyl)-3,6-dihydro-7H-[1,2,3]triazolo[4,5-d]pyrimidin-7-one
CID 3244954
5-amino-N-benzyl-1-(4-fluorobenzyl)-1H-1,2,3-triazole-4-carboxamide
CID 5308607
3-benzyl-6-cinnamyl-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7(6H)-one
CID 5310258
5-Amino-N-(3,4-difluorophenyl)-1-[(4-methylphenyl)methyl]-1H-1,2,3-triazole-4-carboxamide
CID 16008414

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-methyl-5-[(2,2,2-trifluoroacetyl)amino]triazole-4-carboxamide?
The IUPAC name of 1-benzyl-N-methyl-5-[(2,2,2-trifluoroacetyl)amino]triazole-4-carboxamide (CID 713871) is 1-benzyl-N-methyl-5-[(2,2,2-trifluoroacetyl)amino]triazole-4-carboxamide.
What is the SMILES notation for 1-benzyl-N-methyl-5-[(2,2,2-trifluoroacetyl)amino]triazole-4-carboxamide?
The canonical SMILES for 1-benzyl-N-methyl-5-[(2,2,2-trifluoroacetyl)amino]triazole-4-carboxamide is CNC(=O)c1nnn(Cc2ccccc2)c1NC(=O)C(F)(F)F.
What is the InChIKey of 1-benzyl-N-methyl-5-[(2,2,2-trifluoroacetyl)amino]triazole-4-carboxamide?
The InChIKey is IDYALEAGQGDBRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N5O2/c1-17-11(22)9-10(18-12(23)13(14,15)16)21(20-19-9)7-8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H,17,22)(H,18,23).
What are the key properties of 1-benzyl-N-methyl-5-[(2,2,2-trifluoroacetyl)amino]triazole-4-carboxamide?
1-benzyl-N-methyl-5-[(2,2,2-trifluoroacetyl)amino]triazole-4-carboxamide has a molecular weight of 327.27 g/mol, XLogP of 1.19, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-methyl-5-[(2,2,2-trifluoroacetyl)amino]triazole-4-carboxamide is sourced from PubChem (CID 713871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).