4-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-2-methyl-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]pyridazin-3-one

C23H19F3N6O2 — CID 52936988

IUPAC4-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-2-methyl-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]pyridazin-3-one
SMILESCn1ncc(-n2cc(-c3ccc(C(F)(F)F)cc3)nn2)c(N[C@H]2c3ccccc3C[C@H]2O)c1=O
InChIInChI=1S/C23H19F3N6O2/c1-31-22(34)21(28-20-16-5-3-2-4-14(16)10-19(20)33)18(11-27-31)32-12-17(29-30-32)13-6-8-15(9-7-13)23(24,25)26/h2-9,11-12,19-20,28,33H,10H2,1H3/t19-,20+/m1/s1
InChIKeyDNHNKFTVCBTNTN-UXHICEINSA-N
MW468.44 g/mol
LogP3.12
Rot. Bonds4

About 4-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-2-methyl-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]pyridazin-3-one

4-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-2-methyl-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]pyridazin-3-one (PubChem CID 52936988) has the molecular formula C23H19F3N6O2 and a molecular weight of 468.44 g/mol. Its IUPAC name is 4-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-2-methyl-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]pyridazin-3-one.

Molecular Properties

Compound Name4-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-2-methyl-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]pyridazin-3-one
PubChem CID52936988
Molecular FormulaC23H19F3N6O2
Molecular Weight468.44 g/mol
Exact Mass468.15
IUPAC Name4-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-2-methyl-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]pyridazin-3-one
SMILESCn1ncc(-n2cc(-c3ccc(C(F)(F)F)cc3)nn2)c(N[C@H]2c3ccccc3C[C@H]2O)c1=O
InChIInChI=1S/C23H19F3N6O2/c1-31-22(34)21(28-20-16-5-3-2-4-14(16)10-19(20)33)18(11-27-31)32-12-17(29-30-32)13-6-8-15(9-7-13)23(24,25)26/h2-9,11-12,19-20,28,33H,10H2,1H3/t19-,20+/m1/s1
InChIKeyDNHNKFTVCBTNTN-UXHICEINSA-N
XLogP3.12
TPSA97.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.44
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-2-methyl-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]pyridazin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-2-methyl-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]pyridazin-3-one?
The IUPAC name of 4-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-2-methyl-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]pyridazin-3-one (CID 52936988) is 4-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-2-methyl-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]pyridazin-3-one.
What is the SMILES notation for 4-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-2-methyl-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]pyridazin-3-one?
The canonical SMILES for 4-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-2-methyl-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]pyridazin-3-one is Cn1ncc(-n2cc(-c3ccc(C(F)(F)F)cc3)nn2)c(N[C@H]2c3ccccc3C[C@H]2O)c1=O.
What is the InChIKey of 4-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-2-methyl-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]pyridazin-3-one?
The InChIKey is DNHNKFTVCBTNTN-UXHICEINSA-N. The full InChI is InChI=1S/C23H19F3N6O2/c1-31-22(34)21(28-20-16-5-3-2-4-14(16)10-19(20)33)18(11-27-31)32-12-17(29-30-32)13-6-8-15(9-7-13)23(24,25)26/h2-9,11-12,19-20,28,33H,10H2,1H3/t19-,20+/m1/s1.
What are the key properties of 4-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-2-methyl-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]pyridazin-3-one?
4-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-2-methyl-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]pyridazin-3-one has a molecular weight of 468.44 g/mol, XLogP of 3.12, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-2-methyl-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]pyridazin-3-one is sourced from PubChem (CID 52936988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).