4-(2,4-difluorophenyl)sulfanyl-3-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)aniline

C18H13F2N5S — CID 142345342

IUPAC4-(2,4-difluorophenyl)sulfanyl-3-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)aniline
SMILESCc1nnc2ccc(-c3cc(N)ccc3Sc3ccc(F)cc3F)nn12
InChIInChI=1S/C18H13F2N5S/c1-10-22-23-18-7-4-15(24-25(10)18)13-9-12(21)3-6-16(13)26-17-5-2-11(19)8-14(17)20/h2-9H,21H2,1H3
InChIKeyRNLTZLIYBXVIEO-UHFFFAOYSA-N
MW369.40 g/mol
LogP4.11
Rot. Bonds3

About 4-(2,4-difluorophenyl)sulfanyl-3-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)aniline

4-(2,4-difluorophenyl)sulfanyl-3-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)aniline (PubChem CID 142345342) has the molecular formula C18H13F2N5S and a molecular weight of 369.40 g/mol. Its IUPAC name is 4-(2,4-difluorophenyl)sulfanyl-3-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)aniline.

Molecular Properties

Compound Name4-(2,4-difluorophenyl)sulfanyl-3-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)aniline
PubChem CID142345342
Molecular FormulaC18H13F2N5S
Molecular Weight369.40 g/mol
Exact Mass369.09
IUPAC Name4-(2,4-difluorophenyl)sulfanyl-3-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)aniline
SMILESCc1nnc2ccc(-c3cc(N)ccc3Sc3ccc(F)cc3F)nn12
InChIInChI=1S/C18H13F2N5S/c1-10-22-23-18-7-4-15(24-25(10)18)13-9-12(21)3-6-16(13)26-17-5-2-11(19)8-14(17)20/h2-9H,21H2,1H3
InChIKeyRNLTZLIYBXVIEO-UHFFFAOYSA-N
XLogP4.11
TPSA69.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.40
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(2,4-difluorophenoxy)-3-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-N-propan-2-ylaniline;propane
CID 142345382
3-tert-butyl-6-(2,4-difluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 67762061
6-[5-amino-2-(2,4-difluorophenoxy)phenyl]-N,3-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-8-amine
CID 134516418
4-methoxy-3-[3-(2-methoxy-4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]aniline
CID 57413857
3-fluoro-4-(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)aniline
CID 114002407
3-bromo-6-(2,4-difluorophenyl)-2-methylimidazo[1,2-b]pyridazine
CID 116854958
4-(2,4-difluorophenoxy)-3-(8-fluoro-3-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)aniline
CID 134516562
2-[4-(2,4-difluorophenyl)sulfanyl-3-methylphenyl]ethanamine
CID 55240458
6-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine
CID 42111553
[5-(2,4-difluorophenyl)sulfanyl-1,3-dimethylpyrazol-4-yl]methanamine
CID 63757028
5-chloro-2-(2,4-difluorophenyl)sulfanylaniline
CID 43345451
4-fluoro-N-[3-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzamide
CID 7532465

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-difluorophenyl)sulfanyl-3-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)aniline?
The IUPAC name of 4-(2,4-difluorophenyl)sulfanyl-3-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)aniline (CID 142345342) is 4-(2,4-difluorophenyl)sulfanyl-3-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)aniline.
What is the SMILES notation for 4-(2,4-difluorophenyl)sulfanyl-3-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)aniline?
The canonical SMILES for 4-(2,4-difluorophenyl)sulfanyl-3-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)aniline is Cc1nnc2ccc(-c3cc(N)ccc3Sc3ccc(F)cc3F)nn12.
What is the InChIKey of 4-(2,4-difluorophenyl)sulfanyl-3-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)aniline?
The InChIKey is RNLTZLIYBXVIEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F2N5S/c1-10-22-23-18-7-4-15(24-25(10)18)13-9-12(21)3-6-16(13)26-17-5-2-11(19)8-14(17)20/h2-9H,21H2,1H3.
What are the key properties of 4-(2,4-difluorophenyl)sulfanyl-3-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)aniline?
4-(2,4-difluorophenyl)sulfanyl-3-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)aniline has a molecular weight of 369.40 g/mol, XLogP of 4.11, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-difluorophenyl)sulfanyl-3-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)aniline is sourced from PubChem (CID 142345342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).