3-[[4-(trifluoromethyl)phenyl]methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-7-amine

C14H15F3N4 — CID 117151642

IUPAC3-[[4-(trifluoromethyl)phenyl]methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-7-amine
SMILESNC1CCn2c(Cc3ccc(C(F)(F)F)cc3)nnc2C1
InChIInChI=1S/C14H15F3N4/c15-14(16,17)10-3-1-9(2-4-10)7-12-19-20-13-8-11(18)5-6-21(12)13/h1-4,11H,5-8,18H2
InChIKeyUBTHPPWGWGBAIM-UHFFFAOYSA-N
MW296.30 g/mol
LogP2.16
Rot. Bonds2

About 3-[[4-(trifluoromethyl)phenyl]methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-7-amine

3-[[4-(trifluoromethyl)phenyl]methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-7-amine (PubChem CID 117151642) has the molecular formula C14H15F3N4 and a molecular weight of 296.30 g/mol. Its IUPAC name is 3-[[4-(trifluoromethyl)phenyl]methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-7-amine.

Molecular Properties

Compound Name3-[[4-(trifluoromethyl)phenyl]methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-7-amine
PubChem CID117151642
Molecular FormulaC14H15F3N4
Molecular Weight296.30 g/mol
Exact Mass296.12
IUPAC Name3-[[4-(trifluoromethyl)phenyl]methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-7-amine
SMILESNC1CCn2c(Cc3ccc(C(F)(F)F)cc3)nnc2C1
InChIInChI=1S/C14H15F3N4/c15-14(16,17)10-3-1-9(2-4-10)7-12-19-20-13-8-11(18)5-6-21(12)13/h1-4,11H,5-8,18H2
InChIKeyUBTHPPWGWGBAIM-UHFFFAOYSA-N
XLogP2.16
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.30
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(trifluoromethyl)phenyl]methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-7-amine?
The IUPAC name of 3-[[4-(trifluoromethyl)phenyl]methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-7-amine (CID 117151642) is 3-[[4-(trifluoromethyl)phenyl]methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-7-amine.
What is the SMILES notation for 3-[[4-(trifluoromethyl)phenyl]methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-7-amine?
The canonical SMILES for 3-[[4-(trifluoromethyl)phenyl]methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-7-amine is NC1CCn2c(Cc3ccc(C(F)(F)F)cc3)nnc2C1.
What is the InChIKey of 3-[[4-(trifluoromethyl)phenyl]methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-7-amine?
The InChIKey is UBTHPPWGWGBAIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3N4/c15-14(16,17)10-3-1-9(2-4-10)7-12-19-20-13-8-11(18)5-6-21(12)13/h1-4,11H,5-8,18H2.
What are the key properties of 3-[[4-(trifluoromethyl)phenyl]methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-7-amine?
3-[[4-(trifluoromethyl)phenyl]methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-7-amine has a molecular weight of 296.30 g/mol, XLogP of 2.16, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(trifluoromethyl)phenyl]methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-7-amine is sourced from PubChem (CID 117151642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).