2-(difluoromethylsulfanyl)-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)aniline

C14H16F2N4S — CID 107076989

IUPAC2-(difluoromethylsulfanyl)-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)aniline
SMILESFC(F)Sc1ccccc1NCc1nnc2n1CCCC2
InChIInChI=1S/C14H16F2N4S/c15-14(16)21-11-6-2-1-5-10(11)17-9-13-19-18-12-7-3-4-8-20(12)13/h1-2,5-6,14,17H,3-4,7-9H2
InChIKeyZAJLBHMZWBIQEG-UHFFFAOYSA-N
MW310.37 g/mol
LogP3.54
Rot. Bonds5

About 2-(difluoromethylsulfanyl)-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)aniline

2-(difluoromethylsulfanyl)-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)aniline (PubChem CID 107076989) has the molecular formula C14H16F2N4S and a molecular weight of 310.37 g/mol. Its IUPAC name is 2-(difluoromethylsulfanyl)-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)aniline.

Molecular Properties

Compound Name2-(difluoromethylsulfanyl)-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)aniline
PubChem CID107076989
Molecular FormulaC14H16F2N4S
Molecular Weight310.37 g/mol
Exact Mass310.11
IUPAC Name2-(difluoromethylsulfanyl)-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)aniline
SMILESFC(F)Sc1ccccc1NCc1nnc2n1CCCC2
InChIInChI=1S/C14H16F2N4S/c15-14(16)21-11-6-2-1-5-10(11)17-9-13-19-18-12-7-3-4-8-20(12)13/h1-2,5-6,14,17H,3-4,7-9H2
InChIKeyZAJLBHMZWBIQEG-UHFFFAOYSA-N
XLogP3.54
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.37
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethylsulfanyl)-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)aniline?
The IUPAC name of 2-(difluoromethylsulfanyl)-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)aniline (CID 107076989) is 2-(difluoromethylsulfanyl)-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)aniline.
What is the SMILES notation for 2-(difluoromethylsulfanyl)-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)aniline?
The canonical SMILES for 2-(difluoromethylsulfanyl)-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)aniline is FC(F)Sc1ccccc1NCc1nnc2n1CCCC2.
What is the InChIKey of 2-(difluoromethylsulfanyl)-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)aniline?
The InChIKey is ZAJLBHMZWBIQEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F2N4S/c15-14(16)21-11-6-2-1-5-10(11)17-9-13-19-18-12-7-3-4-8-20(12)13/h1-2,5-6,14,17H,3-4,7-9H2.
What are the key properties of 2-(difluoromethylsulfanyl)-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)aniline?
2-(difluoromethylsulfanyl)-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)aniline has a molecular weight of 310.37 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethylsulfanyl)-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)aniline is sourced from PubChem (CID 107076989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).