[3-[(2,3-difluorophenyl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-7-yl]methanamine

C14H16F2N4 — CID 105392285

IUPAC[3-[(2,3-difluorophenyl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-7-yl]methanamine
SMILESNCC1CCn2c(Cc3cccc(F)c3F)nnc2C1
InChIInChI=1S/C14H16F2N4/c15-11-3-1-2-10(14(11)16)7-13-19-18-12-6-9(8-17)4-5-20(12)13/h1-3,9H,4-8,17H2
InChIKeyBSEAUWXENQHODT-UHFFFAOYSA-N
MW278.31 g/mol
LogP1.67
Rot. Bonds3

About [3-[(2,3-difluorophenyl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-7-yl]methanamine

[3-[(2,3-difluorophenyl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-7-yl]methanamine (PubChem CID 105392285) has the molecular formula C14H16F2N4 and a molecular weight of 278.31 g/mol. Its IUPAC name is [3-[(2,3-difluorophenyl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-7-yl]methanamine.

Molecular Properties

Compound Name[3-[(2,3-difluorophenyl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-7-yl]methanamine
PubChem CID105392285
Molecular FormulaC14H16F2N4
Molecular Weight278.31 g/mol
Exact Mass278.13
IUPAC Name[3-[(2,3-difluorophenyl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-7-yl]methanamine
SMILESNCC1CCn2c(Cc3cccc(F)c3F)nnc2C1
InChIInChI=1S/C14H16F2N4/c15-11-3-1-2-10(14(11)16)7-13-19-18-12-6-9(8-17)4-5-20(12)13/h1-3,9H,4-8,17H2
InChIKeyBSEAUWXENQHODT-UHFFFAOYSA-N
XLogP1.67
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-[(2,3-difluorophenyl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-7-yl]methanamine?
The IUPAC name of [3-[(2,3-difluorophenyl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-7-yl]methanamine (CID 105392285) is [3-[(2,3-difluorophenyl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-7-yl]methanamine.
What is the SMILES notation for [3-[(2,3-difluorophenyl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-7-yl]methanamine?
The canonical SMILES for [3-[(2,3-difluorophenyl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-7-yl]methanamine is NCC1CCn2c(Cc3cccc(F)c3F)nnc2C1.
What is the InChIKey of [3-[(2,3-difluorophenyl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-7-yl]methanamine?
The InChIKey is BSEAUWXENQHODT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F2N4/c15-11-3-1-2-10(14(11)16)7-13-19-18-12-6-9(8-17)4-5-20(12)13/h1-3,9H,4-8,17H2.
What are the key properties of [3-[(2,3-difluorophenyl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-7-yl]methanamine?
[3-[(2,3-difluorophenyl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-7-yl]methanamine has a molecular weight of 278.31 g/mol, XLogP of 1.67, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2,3-difluorophenyl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-7-yl]methanamine is sourced from PubChem (CID 105392285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).