N-[(1R)-1-(3-chloro-5-methylphenyl)ethyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine

C15H13ClF3N5 — CID 174341137

IUPACN-[(1R)-1-(3-chloro-5-methylphenyl)ethyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
SMILESCc1cc(Cl)cc([C@@H](C)Nc2ccc3nnc(C(F)(F)F)n3n2)c1
InChIInChI=1S/C15H13ClF3N5/c1-8-5-10(7-11(16)6-8)9(2)20-12-3-4-13-21-22-14(15(17,18)19)24(13)23-12/h3-7,9H,1-2H3,(H,20,23)/t9-/m1/s1
InChIKeyATIFJUVWSVWRIZ-SECBINFHSA-N
MW355.75 g/mol
LogP4.28
Rot. Bonds3

About N-[(1R)-1-(3-chloro-5-methylphenyl)ethyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine

N-[(1R)-1-(3-chloro-5-methylphenyl)ethyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (PubChem CID 174341137) has the molecular formula C15H13ClF3N5 and a molecular weight of 355.75 g/mol. Its IUPAC name is N-[(1R)-1-(3-chloro-5-methylphenyl)ethyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.

Molecular Properties

Compound NameN-[(1R)-1-(3-chloro-5-methylphenyl)ethyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
PubChem CID174341137
Molecular FormulaC15H13ClF3N5
Molecular Weight355.75 g/mol
Exact Mass355.08
IUPAC NameN-[(1R)-1-(3-chloro-5-methylphenyl)ethyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
SMILESCc1cc(Cl)cc([C@@H](C)Nc2ccc3nnc(C(F)(F)F)n3n2)c1
InChIInChI=1S/C15H13ClF3N5/c1-8-5-10(7-11(16)6-8)9(2)20-12-3-4-13-21-22-14(15(17,18)19)24(13)23-12/h3-7,9H,1-2H3,(H,20,23)/t9-/m1/s1
InChIKeyATIFJUVWSVWRIZ-SECBINFHSA-N
XLogP4.28
TPSA55.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.75
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(3-chloro-5-methylphenyl)ethyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The IUPAC name of N-[(1R)-1-(3-chloro-5-methylphenyl)ethyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (CID 174341137) is N-[(1R)-1-(3-chloro-5-methylphenyl)ethyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.
What is the SMILES notation for N-[(1R)-1-(3-chloro-5-methylphenyl)ethyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The canonical SMILES for N-[(1R)-1-(3-chloro-5-methylphenyl)ethyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is Cc1cc(Cl)cc([C@@H](C)Nc2ccc3nnc(C(F)(F)F)n3n2)c1.
What is the InChIKey of N-[(1R)-1-(3-chloro-5-methylphenyl)ethyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The InChIKey is ATIFJUVWSVWRIZ-SECBINFHSA-N. The full InChI is InChI=1S/C15H13ClF3N5/c1-8-5-10(7-11(16)6-8)9(2)20-12-3-4-13-21-22-14(15(17,18)19)24(13)23-12/h3-7,9H,1-2H3,(H,20,23)/t9-/m1/s1.
What are the key properties of N-[(1R)-1-(3-chloro-5-methylphenyl)ethyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
N-[(1R)-1-(3-chloro-5-methylphenyl)ethyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine has a molecular weight of 355.75 g/mol, XLogP of 4.28, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(3-chloro-5-methylphenyl)ethyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is sourced from PubChem (CID 174341137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).