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

C16H19F3N6 — CID 126853629

IUPACN-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-5,6,7,8-tetrahydroquinazolin-4-amine
SMILESFC(F)(F)C1CCc2nnc(CNc3ncnc4c3CCCC4)n2C1
InChIInChI=1S/C16H19F3N6/c17-16(18,19)10-5-6-13-23-24-14(25(13)8-10)7-20-15-11-3-1-2-4-12(11)21-9-22-15/h9-10H,1-8H2,(H,20,21,22)
InChIKeyNCLSHOVDISLITJ-UHFFFAOYSA-N
MW352.36 g/mol
LogP2.68
Rot. Bonds3

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

N-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-5,6,7,8-tetrahydroquinazolin-4-amine (PubChem CID 126853629) has the molecular formula C16H19F3N6 and a molecular weight of 352.36 g/mol. Its IUPAC name is N-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-5,6,7,8-tetrahydroquinazolin-4-amine.

Molecular Properties

Compound NameN-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-5,6,7,8-tetrahydroquinazolin-4-amine
PubChem CID126853629
Molecular FormulaC16H19F3N6
Molecular Weight352.36 g/mol
Exact Mass352.16
IUPAC NameN-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-5,6,7,8-tetrahydroquinazolin-4-amine
SMILESFC(F)(F)C1CCc2nnc(CNc3ncnc4c3CCCC4)n2C1
InChIInChI=1S/C16H19F3N6/c17-16(18,19)10-5-6-13-23-24-14(25(13)8-10)7-20-15-11-3-1-2-4-12(11)21-9-22-15/h9-10H,1-8H2,(H,20,21,22)
InChIKeyNCLSHOVDISLITJ-UHFFFAOYSA-N
XLogP2.68
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.36
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-5,6,7,8-tetrahydroquinazolin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-5,6,7,8-tetrahydroquinazolin-4-amine?
The IUPAC name of N-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-5,6,7,8-tetrahydroquinazolin-4-amine (CID 126853629) is N-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-5,6,7,8-tetrahydroquinazolin-4-amine.
What is the SMILES notation for N-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-5,6,7,8-tetrahydroquinazolin-4-amine?
The canonical SMILES for N-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-5,6,7,8-tetrahydroquinazolin-4-amine is FC(F)(F)C1CCc2nnc(CNc3ncnc4c3CCCC4)n2C1.
What is the InChIKey of N-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-5,6,7,8-tetrahydroquinazolin-4-amine?
The InChIKey is NCLSHOVDISLITJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3N6/c17-16(18,19)10-5-6-13-23-24-14(25(13)8-10)7-20-15-11-3-1-2-4-12(11)21-9-22-15/h9-10H,1-8H2,(H,20,21,22).
What are the key properties of N-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-5,6,7,8-tetrahydroquinazolin-4-amine?
N-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-5,6,7,8-tetrahydroquinazolin-4-amine has a molecular weight of 352.36 g/mol, XLogP of 2.68, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-5,6,7,8-tetrahydroquinazolin-4-amine is sourced from PubChem (CID 126853629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).