3-[(2,6-difluorophenyl)methylsulfanyl]-5-pyridin-2-yl-1,2,4-triazol-4-amine

C14H11F2N5S — CID 936192

IUPAC3-[(2,6-difluorophenyl)methylsulfanyl]-5-pyridin-2-yl-1,2,4-triazol-4-amine
SMILESNn1c(SCc2c(F)cccc2F)nnc1-c1ccccn1
InChIInChI=1S/C14H11F2N5S/c15-10-4-3-5-11(16)9(10)8-22-14-20-19-13(21(14)17)12-6-1-2-7-18-12/h1-7H,8,17H2
InChIKeyZQJZPYFQFFXKEO-UHFFFAOYSA-N
MW319.34 g/mol
LogP2.62
Rot. Bonds4

About 3-[(2,6-difluorophenyl)methylsulfanyl]-5-pyridin-2-yl-1,2,4-triazol-4-amine

3-[(2,6-difluorophenyl)methylsulfanyl]-5-pyridin-2-yl-1,2,4-triazol-4-amine (PubChem CID 936192) has the molecular formula C14H11F2N5S and a molecular weight of 319.34 g/mol. Its IUPAC name is 3-[(2,6-difluorophenyl)methylsulfanyl]-5-pyridin-2-yl-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-[(2,6-difluorophenyl)methylsulfanyl]-5-pyridin-2-yl-1,2,4-triazol-4-amine
PubChem CID936192
Molecular FormulaC14H11F2N5S
Molecular Weight319.34 g/mol
Exact Mass319.07
IUPAC Name3-[(2,6-difluorophenyl)methylsulfanyl]-5-pyridin-2-yl-1,2,4-triazol-4-amine
SMILESNn1c(SCc2c(F)cccc2F)nnc1-c1ccccn1
InChIInChI=1S/C14H11F2N5S/c15-10-4-3-5-11(16)9(10)8-22-14-20-19-13(21(14)17)12-6-1-2-7-18-12/h1-7H,8,17H2
InChIKeyZQJZPYFQFFXKEO-UHFFFAOYSA-N
XLogP2.62
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.34
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-(4-Methyl-5-((2-methylbenzyl)thio)-4H-1,2,4-triazol-3-YL)pyridine
CID 937411
N-[5-(benzylsulfanyl)-4H-1,2,4-triazol-3-yl]pyridin-3-amine
CID 9795779
N-(5-{[(3,4-difluorophenyl)methyl]sulfanyl}-4H-1,2,4-triazol-3-yl)pyridin-3-amine
CID 10171940
N-(5-{[(2-fluorophenyl)methyl]sulfanyl}-4H-1,2,4-triazol-3-yl)pyridin-3-amine
CID 10286315
4-(4-Ethyl-5-((3-fluorobenzyl)thio)-4H-1,2,4-triazol-3-YL)pyridine
CID 931757
3-((4-Fluorobenzyl)thio)-5-(2-pyridinyl)-4H-1,2,4-triazol-4-ylamine
CID 936370
4-(5-((4-Fluorobenzyl)thio)-4-methyl-4H-1,2,4-triazol-3-YL)pyridine
CID 937714
N-(4-methylphenyl)-5-[(pyridin-2-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-amine
CID 9817701
6-(2-chlorophenyl)-3-pyridin-4-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 665851
CID 121315244
CID 121315244
N-phenyl-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 865893
6-phenyl-3-(4-pyridinyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 662914

Frequently Asked Questions

What is the IUPAC name of 3-[(2,6-difluorophenyl)methylsulfanyl]-5-pyridin-2-yl-1,2,4-triazol-4-amine?
The IUPAC name of 3-[(2,6-difluorophenyl)methylsulfanyl]-5-pyridin-2-yl-1,2,4-triazol-4-amine (CID 936192) is 3-[(2,6-difluorophenyl)methylsulfanyl]-5-pyridin-2-yl-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-[(2,6-difluorophenyl)methylsulfanyl]-5-pyridin-2-yl-1,2,4-triazol-4-amine?
The canonical SMILES for 3-[(2,6-difluorophenyl)methylsulfanyl]-5-pyridin-2-yl-1,2,4-triazol-4-amine is Nn1c(SCc2c(F)cccc2F)nnc1-c1ccccn1.
What is the InChIKey of 3-[(2,6-difluorophenyl)methylsulfanyl]-5-pyridin-2-yl-1,2,4-triazol-4-amine?
The InChIKey is ZQJZPYFQFFXKEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F2N5S/c15-10-4-3-5-11(16)9(10)8-22-14-20-19-13(21(14)17)12-6-1-2-7-18-12/h1-7H,8,17H2.
What are the key properties of 3-[(2,6-difluorophenyl)methylsulfanyl]-5-pyridin-2-yl-1,2,4-triazol-4-amine?
3-[(2,6-difluorophenyl)methylsulfanyl]-5-pyridin-2-yl-1,2,4-triazol-4-amine has a molecular weight of 319.34 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,6-difluorophenyl)methylsulfanyl]-5-pyridin-2-yl-1,2,4-triazol-4-amine is sourced from PubChem (CID 936192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).