6-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyridazin-3-amine

C19H13ClF3N7O — CID 59135427

IUPAC6-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyridazin-3-amine
SMILESNc1ccc(Oc2cccc(-c3nc(Nc4ccc(Cl)c(C(F)(F)F)c4)n[nH]3)c2)nn1
InChIInChI=1S/C19H13ClF3N7O/c20-14-5-4-11(9-13(14)19(21,22)23)25-18-26-17(29-30-18)10-2-1-3-12(8-10)31-16-7-6-15(24)27-28-16/h1-9H,(H2,24,27)(H2,25,26,29,30)
InChIKeyBQRANVMNBFAWBN-UHFFFAOYSA-N
MW447.81 g/mol
LogP5.05
Rot. Bonds5

About 6-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyridazin-3-amine

6-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyridazin-3-amine (PubChem CID 59135427) has the molecular formula C19H13ClF3N7O and a molecular weight of 447.81 g/mol. Its IUPAC name is 6-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyridazin-3-amine.

Molecular Properties

Compound Name6-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyridazin-3-amine
PubChem CID59135427
Molecular FormulaC19H13ClF3N7O
Molecular Weight447.81 g/mol
Exact Mass447.08
IUPAC Name6-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyridazin-3-amine
SMILESNc1ccc(Oc2cccc(-c3nc(Nc4ccc(Cl)c(C(F)(F)F)c4)n[nH]3)c2)nn1
InChIInChI=1S/C19H13ClF3N7O/c20-14-5-4-11(9-13(14)19(21,22)23)25-18-26-17(29-30-18)10-2-1-3-12(8-10)31-16-7-6-15(24)27-28-16/h1-9H,(H2,24,27)(H2,25,26,29,30)
InChIKeyBQRANVMNBFAWBN-UHFFFAOYSA-N
XLogP5.05
TPSA114.63 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.81
LogP ≤ 55.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyridazin-3-amine?
The IUPAC name of 6-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyridazin-3-amine (CID 59135427) is 6-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyridazin-3-amine.
What is the SMILES notation for 6-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyridazin-3-amine?
The canonical SMILES for 6-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyridazin-3-amine is Nc1ccc(Oc2cccc(-c3nc(Nc4ccc(Cl)c(C(F)(F)F)c4)n[nH]3)c2)nn1.
What is the InChIKey of 6-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyridazin-3-amine?
The InChIKey is BQRANVMNBFAWBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClF3N7O/c20-14-5-4-11(9-13(14)19(21,22)23)25-18-26-17(29-30-18)10-2-1-3-12(8-10)31-16-7-6-15(24)27-28-16/h1-9H,(H2,24,27)(H2,25,26,29,30).
What are the key properties of 6-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyridazin-3-amine?
6-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyridazin-3-amine has a molecular weight of 447.81 g/mol, XLogP of 5.05, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyridazin-3-amine is sourced from PubChem (CID 59135427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).