6-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methylamino]pyridazine-3-carboxylic acid;2,2,2-trifluoroacetic acid

C14H17F3N6O4 — CID 167913964

IUPAC6-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methylamino]pyridazine-3-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCC(C)c1nnc(CNc2ccc(C(=O)O)nn2)n1C.O=C(O)C(F)(F)F
InChIInChI=1S/C12H16N6O2.C2HF3O2/c1-7(2)11-17-16-10(18(11)3)6-13-9-5-4-8(12(19)20)14-15-9;3-2(4,5)1(6)7/h4-5,7H,6H2,1-3H3,(H,13,15)(H,19,20);(H,6,7)
InChIKeyQLAKOHBHIWDUGT-UHFFFAOYSA-N
MW390.32 g/mol
LogP1.67
Rot. Bonds5

About 6-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methylamino]pyridazine-3-carboxylic acid;2,2,2-trifluoroacetic acid

6-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methylamino]pyridazine-3-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 167913964) has the molecular formula C14H17F3N6O4 and a molecular weight of 390.32 g/mol. Its IUPAC name is 6-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methylamino]pyridazine-3-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name6-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methylamino]pyridazine-3-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID167913964
Molecular FormulaC14H17F3N6O4
Molecular Weight390.32 g/mol
Exact Mass390.13
IUPAC Name6-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methylamino]pyridazine-3-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCC(C)c1nnc(CNc2ccc(C(=O)O)nn2)n1C.O=C(O)C(F)(F)F
InChIInChI=1S/C12H16N6O2.C2HF3O2/c1-7(2)11-17-16-10(18(11)3)6-13-9-5-4-8(12(19)20)14-15-9;3-2(4,5)1(6)7/h4-5,7H,6H2,1-3H3,(H,13,15)(H,19,20);(H,6,7)
InChIKeyQLAKOHBHIWDUGT-UHFFFAOYSA-N
XLogP1.67
TPSA143.12 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.32
LogP ≤ 51.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methylamino]pyridazine-3-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 6-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methylamino]pyridazine-3-carboxylic acid;2,2,2-trifluoroacetic acid (CID 167913964) is 6-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methylamino]pyridazine-3-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 6-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methylamino]pyridazine-3-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 6-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methylamino]pyridazine-3-carboxylic acid;2,2,2-trifluoroacetic acid is CC(C)c1nnc(CNc2ccc(C(=O)O)nn2)n1C.O=C(O)C(F)(F)F.
What is the InChIKey of 6-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methylamino]pyridazine-3-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is QLAKOHBHIWDUGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N6O2.C2HF3O2/c1-7(2)11-17-16-10(18(11)3)6-13-9-5-4-8(12(19)20)14-15-9;3-2(4,5)1(6)7/h4-5,7H,6H2,1-3H3,(H,13,15)(H,19,20);(H,6,7).
What are the key properties of 6-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methylamino]pyridazine-3-carboxylic acid;2,2,2-trifluoroacetic acid?
6-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methylamino]pyridazine-3-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 390.32 g/mol, XLogP of 1.67, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methylamino]pyridazine-3-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 167913964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).