N-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]pyrrolo[1,2-b]pyridazine-6-carboxamide

C12H9F3N6O — CID 171679265

IUPACN-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]pyrrolo[1,2-b]pyridazine-6-carboxamide
SMILESCn1nc(C(F)(F)F)nc1NC(=O)c1cc2cccnn2c1
InChIInChI=1S/C12H9F3N6O/c1-20-11(18-10(19-20)12(13,14)15)17-9(22)7-5-8-3-2-4-16-21(8)6-7/h2-6H,1H3,(H,17,18,19,22)
InChIKeyOUVFYTYGEQGZCE-UHFFFAOYSA-N
MW310.24 g/mol
LogP1.73
Rot. Bonds2

About N-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]pyrrolo[1,2-b]pyridazine-6-carboxamide

N-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]pyrrolo[1,2-b]pyridazine-6-carboxamide (PubChem CID 171679265) has the molecular formula C12H9F3N6O and a molecular weight of 310.24 g/mol. Its IUPAC name is N-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]pyrrolo[1,2-b]pyridazine-6-carboxamide.

Molecular Properties

Compound NameN-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]pyrrolo[1,2-b]pyridazine-6-carboxamide
PubChem CID171679265
Molecular FormulaC12H9F3N6O
Molecular Weight310.24 g/mol
Exact Mass310.08
IUPAC NameN-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]pyrrolo[1,2-b]pyridazine-6-carboxamide
SMILESCn1nc(C(F)(F)F)nc1NC(=O)c1cc2cccnn2c1
InChIInChI=1S/C12H9F3N6O/c1-20-11(18-10(19-20)12(13,14)15)17-9(22)7-5-8-3-2-4-16-21(8)6-7/h2-6H,1H3,(H,17,18,19,22)
InChIKeyOUVFYTYGEQGZCE-UHFFFAOYSA-N
XLogP1.73
TPSA77.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.24
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-methyl-N-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]-2-oxopyridine-4-carboxamide
CID 171679266
4-imidazol-1-yl-N-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]benzamide
CID 171679272
1-methyl-N-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]pyrazolo[5,4-b]pyridine-3-carboxamide
CID 171679270
2,5-dimethyl-N-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]pyrazole-3-carboxamide
CID 171679218
1-methyl-N-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]-3-propan-2-ylpyrazole-5-carboxamide
CID 171679225
pyrrolo[1,2-b]pyridazine-6-carboxylic acid
CID 22473177
2,3,5-trimethyl-N-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]benzamide
CID 91455987
[3-methyl-5-[[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]carbamoyl]phenyl] acetate
CID 59581591
3-methyl-N-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]imidazole-4-carboxamide
CID 171679215
4-chloro-N-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]thiophene-2-carboxamide
CID 171679236
4,5-dimethyl-N-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]-1,2-oxazole-3-carboxamide
CID 171679224
N-[(4S)-2-[2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl]pyrrolo[1,2-b]pyridazine-6-carboxamide
CID 177051751

Frequently Asked Questions

What is the IUPAC name of N-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]pyrrolo[1,2-b]pyridazine-6-carboxamide?
The IUPAC name of N-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]pyrrolo[1,2-b]pyridazine-6-carboxamide (CID 171679265) is N-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]pyrrolo[1,2-b]pyridazine-6-carboxamide.
What is the SMILES notation for N-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]pyrrolo[1,2-b]pyridazine-6-carboxamide?
The canonical SMILES for N-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]pyrrolo[1,2-b]pyridazine-6-carboxamide is Cn1nc(C(F)(F)F)nc1NC(=O)c1cc2cccnn2c1.
What is the InChIKey of N-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]pyrrolo[1,2-b]pyridazine-6-carboxamide?
The InChIKey is OUVFYTYGEQGZCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N6O/c1-20-11(18-10(19-20)12(13,14)15)17-9(22)7-5-8-3-2-4-16-21(8)6-7/h2-6H,1H3,(H,17,18,19,22).
What are the key properties of N-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]pyrrolo[1,2-b]pyridazine-6-carboxamide?
N-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]pyrrolo[1,2-b]pyridazine-6-carboxamide has a molecular weight of 310.24 g/mol, XLogP of 1.73, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]pyrrolo[1,2-b]pyridazine-6-carboxamide is sourced from PubChem (CID 171679265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).