6-[4-(1H-pyrrol-3-ylmethyl)piperazin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine

C15H16F3N7 — CID 67339399

IUPAC6-[4-(1H-pyrrol-3-ylmethyl)piperazin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
SMILESFC(F)(F)c1nnc2ccc(N3CCN(Cc4cc[nH]c4)CC3)nn12
InChIInChI=1S/C15H16F3N7/c16-15(17,18)14-21-20-12-1-2-13(22-25(12)14)24-7-5-23(6-8-24)10-11-3-4-19-9-11/h1-4,9,19H,5-8,10H2
InChIKeyVXHKWLMTROUFEE-UHFFFAOYSA-N
MW351.34 g/mol
LogP1.79
Rot. Bonds3

About 6-[4-(1H-pyrrol-3-ylmethyl)piperazin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine

6-[4-(1H-pyrrol-3-ylmethyl)piperazin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine (PubChem CID 67339399) has the molecular formula C15H16F3N7 and a molecular weight of 351.34 g/mol. Its IUPAC name is 6-[4-(1H-pyrrol-3-ylmethyl)piperazin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine.

Molecular Properties

Compound Name6-[4-(1H-pyrrol-3-ylmethyl)piperazin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
PubChem CID67339399
Molecular FormulaC15H16F3N7
Molecular Weight351.34 g/mol
Exact Mass351.14
IUPAC Name6-[4-(1H-pyrrol-3-ylmethyl)piperazin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
SMILESFC(F)(F)c1nnc2ccc(N3CCN(Cc4cc[nH]c4)CC3)nn12
InChIInChI=1S/C15H16F3N7/c16-15(17,18)14-21-20-12-1-2-13(22-25(12)14)24-7-5-23(6-8-24)10-11-3-4-19-9-11/h1-4,9,19H,5-8,10H2
InChIKeyVXHKWLMTROUFEE-UHFFFAOYSA-N
XLogP1.79
TPSA65.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.34
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N,N-Dimethyl-N'-[3-(1h-Pyrazol-4-Yl)pyrazolo[1,5-A]pyrimidin-5-Yl]ethane-1,2-Diamine
CID 73354147
6-chloro-N-methyl-N-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]pyridazin-3-amine
CID 88562744
N-(1-methylpiperidin-4-yl)-3-(1-propan-2-ylpyrazol-4-yl)imidazo[1,2-b]pyridazin-6-amine
CID 73353993
1-(1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}azetidin-3-yl)-1H-pyrazole
CID 53567269
6-[2-Methyl-4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 53567950
4-[3-(4-methylpyrazol-1-yl)azetidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine
CID 53572113
4-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine
CID 53619955
1-methyl-N-[(1-pyridazin-3-ylpyrrolidin-2-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 72144505
N-[(3S)-piperidin-1-ium-3-yl]-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-amine
CID 136446102
Pyrrolo[3,2-e][1,2,4]triazolo[1,5-c]pyrimidine-5-amine
CID 136364738
Pyrrolo[3,2-e][1,2,4]triazolo[1,5-c]pyrimidine
CID 137193875
N-[2-(4-methylpyrazol-1-yl)ethyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 53604567

Frequently Asked Questions

What is the IUPAC name of 6-[4-(1H-pyrrol-3-ylmethyl)piperazin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine?
The IUPAC name of 6-[4-(1H-pyrrol-3-ylmethyl)piperazin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine (CID 67339399) is 6-[4-(1H-pyrrol-3-ylmethyl)piperazin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine.
What is the SMILES notation for 6-[4-(1H-pyrrol-3-ylmethyl)piperazin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine?
The canonical SMILES for 6-[4-(1H-pyrrol-3-ylmethyl)piperazin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine is FC(F)(F)c1nnc2ccc(N3CCN(Cc4cc[nH]c4)CC3)nn12.
What is the InChIKey of 6-[4-(1H-pyrrol-3-ylmethyl)piperazin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine?
The InChIKey is VXHKWLMTROUFEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F3N7/c16-15(17,18)14-21-20-12-1-2-13(22-25(12)14)24-7-5-23(6-8-24)10-11-3-4-19-9-11/h1-4,9,19H,5-8,10H2.
What are the key properties of 6-[4-(1H-pyrrol-3-ylmethyl)piperazin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine?
6-[4-(1H-pyrrol-3-ylmethyl)piperazin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine has a molecular weight of 351.34 g/mol, XLogP of 1.79, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(1H-pyrrol-3-ylmethyl)piperazin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine is sourced from PubChem (CID 67339399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).