2-methyl-3-nitro-N-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]benzamide

C16H12F3N5O3 — CID 16960785

IUPAC2-methyl-3-nitro-N-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]benzamide
SMILESCc1c(C(=O)NCc2nnc3ccc(C(F)(F)F)cn23)cccc1[N+](=O)[O-]
InChIInChI=1S/C16H12F3N5O3/c1-9-11(3-2-4-12(9)24(26)27)15(25)20-7-14-22-21-13-6-5-10(8-23(13)14)16(17,18)19/h2-6,8H,7H2,1H3,(H,20,25)
InChIKeyGNDCJYQIMMCZRW-UHFFFAOYSA-N
MW379.30 g/mol
LogP2.89
Rot. Bonds4

About 2-methyl-3-nitro-N-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]benzamide

2-methyl-3-nitro-N-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]benzamide (PubChem CID 16960785) has the molecular formula C16H12F3N5O3 and a molecular weight of 379.30 g/mol. Its IUPAC name is 2-methyl-3-nitro-N-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]benzamide.

Molecular Properties

Compound Name2-methyl-3-nitro-N-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]benzamide
PubChem CID16960785
Molecular FormulaC16H12F3N5O3
Molecular Weight379.30 g/mol
Exact Mass379.09
IUPAC Name2-methyl-3-nitro-N-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]benzamide
SMILESCc1c(C(=O)NCc2nnc3ccc(C(F)(F)F)cn23)cccc1[N+](=O)[O-]
InChIInChI=1S/C16H12F3N5O3/c1-9-11(3-2-4-12(9)24(26)27)15(25)20-7-14-22-21-13-6-5-10(8-23(13)14)16(17,18)19/h2-6,8H,7H2,1H3,(H,20,25)
InChIKeyGNDCJYQIMMCZRW-UHFFFAOYSA-N
XLogP2.89
TPSA102.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.30
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(2-nitrophenoxy)-N-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]acetamide
CID 51260119
N-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]benzamide
CID 18100245
4-methoxy-N-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]naphthalene-1-carboxamide
CID 18126368
2-ethoxy-N-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]pyridine-3-carboxamide
CID 18126347
2,5-dimethoxy-N-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]benzamide
CID 18126361
3,5-bis(trifluoromethyl)-N-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]benzamide
CID 16571785
2-bromo-5-fluoro-N-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]benzamide
CID 18228112
2-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]-N-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]benzamide
CID 31315011
4,5-dimethyl-N-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]thiophene-2-carboxamide
CID 51111299
3,5-dimethyl-N-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-1,2-oxazole-4-carboxamide
CID 18100268
1-(3-methylphenyl)-3-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]urea
CID 31770733
5-acetyl-N-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]thiophene-2-carboxamide
CID 18126401

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-nitro-N-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]benzamide?
The IUPAC name of 2-methyl-3-nitro-N-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]benzamide (CID 16960785) is 2-methyl-3-nitro-N-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]benzamide.
What is the SMILES notation for 2-methyl-3-nitro-N-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]benzamide?
The canonical SMILES for 2-methyl-3-nitro-N-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]benzamide is Cc1c(C(=O)NCc2nnc3ccc(C(F)(F)F)cn23)cccc1[N+](=O)[O-].
What is the InChIKey of 2-methyl-3-nitro-N-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]benzamide?
The InChIKey is GNDCJYQIMMCZRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3N5O3/c1-9-11(3-2-4-12(9)24(26)27)15(25)20-7-14-22-21-13-6-5-10(8-23(13)14)16(17,18)19/h2-6,8H,7H2,1H3,(H,20,25).
What are the key properties of 2-methyl-3-nitro-N-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]benzamide?
2-methyl-3-nitro-N-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]benzamide has a molecular weight of 379.30 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-nitro-N-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]benzamide is sourced from PubChem (CID 16960785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).