4-[[(2R)-1-phenylpropan-2-yl]amino]-1-(thiophen-2-ylmethyl)-6H-triazolo[4,5-d]pyridazin-7-one

C18H18N6OS — CID 101040808

IUPAC4-[[(2R)-1-phenylpropan-2-yl]amino]-1-(thiophen-2-ylmethyl)-6H-triazolo[4,5-d]pyridazin-7-one
SMILESC[C@H](Cc1ccccc1)Nc1n[nH]c(=O)c2c1nnn2Cc1cccs1
InChIInChI=1S/C18H18N6OS/c1-12(10-13-6-3-2-4-7-13)19-17-15-16(18(25)22-21-17)24(23-20-15)11-14-8-5-9-26-14/h2-9,12H,10-11H2,1H3,(H,19,21)(H,22,25)/t12-/m1/s1
InChIKeyCNKHOMQHFCLKIS-GFCCVEGCSA-N
MW366.45 g/mol
LogP2.67
Rot. Bonds6

About 4-[[(2R)-1-phenylpropan-2-yl]amino]-1-(thiophen-2-ylmethyl)-6H-triazolo[4,5-d]pyridazin-7-one

4-[[(2R)-1-phenylpropan-2-yl]amino]-1-(thiophen-2-ylmethyl)-6H-triazolo[4,5-d]pyridazin-7-one (PubChem CID 101040808) has the molecular formula C18H18N6OS and a molecular weight of 366.45 g/mol. Its IUPAC name is 4-[[(2R)-1-phenylpropan-2-yl]amino]-1-(thiophen-2-ylmethyl)-6H-triazolo[4,5-d]pyridazin-7-one.

Molecular Properties

Compound Name4-[[(2R)-1-phenylpropan-2-yl]amino]-1-(thiophen-2-ylmethyl)-6H-triazolo[4,5-d]pyridazin-7-one
PubChem CID101040808
Molecular FormulaC18H18N6OS
Molecular Weight366.45 g/mol
Exact Mass366.13
IUPAC Name4-[[(2R)-1-phenylpropan-2-yl]amino]-1-(thiophen-2-ylmethyl)-6H-triazolo[4,5-d]pyridazin-7-one
SMILESC[C@H](Cc1ccccc1)Nc1n[nH]c(=O)c2c1nnn2Cc1cccs1
InChIInChI=1S/C18H18N6OS/c1-12(10-13-6-3-2-4-7-13)19-17-15-16(18(25)22-21-17)24(23-20-15)11-14-8-5-9-26-14/h2-9,12H,10-11H2,1H3,(H,19,21)(H,22,25)/t12-/m1/s1
InChIKeyCNKHOMQHFCLKIS-GFCCVEGCSA-N
XLogP2.67
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.45
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[[(2R)-1-phenylpropan-2-yl]amino]-1-(thiophen-2-ylmethyl)-6H-triazolo[4,5-d]pyridazin-7-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[(2R)-1-phenylpropan-2-yl]amino]-1-(thiophen-2-ylmethyl)-6H-triazolo[4,5-d]pyridazin-7-one?
The IUPAC name of 4-[[(2R)-1-phenylpropan-2-yl]amino]-1-(thiophen-2-ylmethyl)-6H-triazolo[4,5-d]pyridazin-7-one (CID 101040808) is 4-[[(2R)-1-phenylpropan-2-yl]amino]-1-(thiophen-2-ylmethyl)-6H-triazolo[4,5-d]pyridazin-7-one.
What is the SMILES notation for 4-[[(2R)-1-phenylpropan-2-yl]amino]-1-(thiophen-2-ylmethyl)-6H-triazolo[4,5-d]pyridazin-7-one?
The canonical SMILES for 4-[[(2R)-1-phenylpropan-2-yl]amino]-1-(thiophen-2-ylmethyl)-6H-triazolo[4,5-d]pyridazin-7-one is C[C@H](Cc1ccccc1)Nc1n[nH]c(=O)c2c1nnn2Cc1cccs1.
What is the InChIKey of 4-[[(2R)-1-phenylpropan-2-yl]amino]-1-(thiophen-2-ylmethyl)-6H-triazolo[4,5-d]pyridazin-7-one?
The InChIKey is CNKHOMQHFCLKIS-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H18N6OS/c1-12(10-13-6-3-2-4-7-13)19-17-15-16(18(25)22-21-17)24(23-20-15)11-14-8-5-9-26-14/h2-9,12H,10-11H2,1H3,(H,19,21)(H,22,25)/t12-/m1/s1.
What are the key properties of 4-[[(2R)-1-phenylpropan-2-yl]amino]-1-(thiophen-2-ylmethyl)-6H-triazolo[4,5-d]pyridazin-7-one?
4-[[(2R)-1-phenylpropan-2-yl]amino]-1-(thiophen-2-ylmethyl)-6H-triazolo[4,5-d]pyridazin-7-one has a molecular weight of 366.45 g/mol, XLogP of 2.67, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2R)-1-phenylpropan-2-yl]amino]-1-(thiophen-2-ylmethyl)-6H-triazolo[4,5-d]pyridazin-7-one is sourced from PubChem (CID 101040808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).