[(1S,4R)-4-[(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]cyclopent-2-en-1-yl]methanol

C12H15N5O — CID 133428728

IUPAC[(1S,4R)-4-[(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]cyclopent-2-en-1-yl]methanol
SMILESCc1nnc2ccc(N[C@H]3C=C[C@@H](CO)C3)nn12
InChIInChI=1S/C12H15N5O/c1-8-14-15-12-5-4-11(16-17(8)12)13-10-3-2-9(6-10)7-18/h2-5,9-10,18H,6-7H2,1H3,(H,13,16)/t9-,10+/m1/s1
InChIKeySTICWBPNDSWXRN-ZJUUUORDSA-N
MW245.29 g/mol
LogP0.78
Rot. Bonds3

About [(1S,4R)-4-[(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]cyclopent-2-en-1-yl]methanol

[(1S,4R)-4-[(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]cyclopent-2-en-1-yl]methanol (PubChem CID 133428728) has the molecular formula C12H15N5O and a molecular weight of 245.29 g/mol. Its IUPAC name is [(1S,4R)-4-[(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]cyclopent-2-en-1-yl]methanol.

Molecular Properties

Compound Name[(1S,4R)-4-[(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]cyclopent-2-en-1-yl]methanol
PubChem CID133428728
Molecular FormulaC12H15N5O
Molecular Weight245.29 g/mol
Exact Mass245.13
IUPAC Name[(1S,4R)-4-[(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]cyclopent-2-en-1-yl]methanol
SMILESCc1nnc2ccc(N[C@H]3C=C[C@@H](CO)C3)nn12
InChIInChI=1S/C12H15N5O/c1-8-14-15-12-5-4-11(16-17(8)12)13-10-3-2-9(6-10)7-18/h2-5,9-10,18H,6-7H2,1H3,(H,13,16)/t9-,10+/m1/s1
InChIKeySTICWBPNDSWXRN-ZJUUUORDSA-N
XLogP0.78
TPSA75.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.29
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1S,4R)-4-[(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]cyclopent-2-en-1-yl]methanol?
The IUPAC name of [(1S,4R)-4-[(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]cyclopent-2-en-1-yl]methanol (CID 133428728) is [(1S,4R)-4-[(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]cyclopent-2-en-1-yl]methanol.
What is the SMILES notation for [(1S,4R)-4-[(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]cyclopent-2-en-1-yl]methanol?
The canonical SMILES for [(1S,4R)-4-[(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]cyclopent-2-en-1-yl]methanol is Cc1nnc2ccc(N[C@H]3C=C[C@@H](CO)C3)nn12.
What is the InChIKey of [(1S,4R)-4-[(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]cyclopent-2-en-1-yl]methanol?
The InChIKey is STICWBPNDSWXRN-ZJUUUORDSA-N. The full InChI is InChI=1S/C12H15N5O/c1-8-14-15-12-5-4-11(16-17(8)12)13-10-3-2-9(6-10)7-18/h2-5,9-10,18H,6-7H2,1H3,(H,13,16)/t9-,10+/m1/s1.
What are the key properties of [(1S,4R)-4-[(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]cyclopent-2-en-1-yl]methanol?
[(1S,4R)-4-[(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]cyclopent-2-en-1-yl]methanol has a molecular weight of 245.29 g/mol, XLogP of 0.78, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4R)-4-[(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]cyclopent-2-en-1-yl]methanol is sourced from PubChem (CID 133428728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).