N-carbamoyl-3-[[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]propanamide

C12H14F3N7O2 — CID 133430002

IUPACN-carbamoyl-3-[[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]propanamide
SMILESCc1c(NCCC(=O)NC(N)=O)nn2c(C(F)(F)F)nnc2c1C
InChIInChI=1S/C12H14F3N7O2/c1-5-6(2)9-19-20-10(12(13,14)15)22(9)21-8(5)17-4-3-7(23)18-11(16)24/h3-4H2,1-2H3,(H,17,21)(H3,16,18,23,24)
InChIKeyYDOLGRJEXOMTBA-UHFFFAOYSA-N
MW345.29 g/mol
LogP0.76
Rot. Bonds4

About N-carbamoyl-3-[[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]propanamide

N-carbamoyl-3-[[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]propanamide (PubChem CID 133430002) has the molecular formula C12H14F3N7O2 and a molecular weight of 345.29 g/mol. Its IUPAC name is N-carbamoyl-3-[[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]propanamide.

Molecular Properties

Compound NameN-carbamoyl-3-[[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]propanamide
PubChem CID133430002
Molecular FormulaC12H14F3N7O2
Molecular Weight345.29 g/mol
Exact Mass345.12
IUPAC NameN-carbamoyl-3-[[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]propanamide
SMILESCc1c(NCCC(=O)NC(N)=O)nn2c(C(F)(F)F)nnc2c1C
InChIInChI=1S/C12H14F3N7O2/c1-5-6(2)9-19-20-10(12(13,14)15)22(9)21-8(5)17-4-3-7(23)18-11(16)24/h3-4H2,1-2H3,(H,17,21)(H3,16,18,23,24)
InChIKeyYDOLGRJEXOMTBA-UHFFFAOYSA-N
XLogP0.76
TPSA127.30 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.29
LogP ≤ 50.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-carbamoyl-3-[[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]propanamide?
The IUPAC name of N-carbamoyl-3-[[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]propanamide (CID 133430002) is N-carbamoyl-3-[[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]propanamide.
What is the SMILES notation for N-carbamoyl-3-[[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]propanamide?
The canonical SMILES for N-carbamoyl-3-[[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]propanamide is Cc1c(NCCC(=O)NC(N)=O)nn2c(C(F)(F)F)nnc2c1C.
What is the InChIKey of N-carbamoyl-3-[[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]propanamide?
The InChIKey is YDOLGRJEXOMTBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N7O2/c1-5-6(2)9-19-20-10(12(13,14)15)22(9)21-8(5)17-4-3-7(23)18-11(16)24/h3-4H2,1-2H3,(H,17,21)(H3,16,18,23,24).
What are the key properties of N-carbamoyl-3-[[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]propanamide?
N-carbamoyl-3-[[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]propanamide has a molecular weight of 345.29 g/mol, XLogP of 0.76, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-carbamoyl-3-[[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]propanamide is sourced from PubChem (CID 133430002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).