N-benzyl-3-[(2-chlorophenyl)methyl]-5-(trifluoromethyl)triazolo[4,5-d]pyrimidin-7-amine

C19H14ClF3N6 — CID 3224384

IUPACN-benzyl-3-[(2-chlorophenyl)methyl]-5-(trifluoromethyl)triazolo[4,5-d]pyrimidin-7-amine
SMILESFC(F)(F)c1nc(NCc2ccccc2)c2nnn(Cc3ccccc3Cl)c2n1
InChIInChI=1S/C19H14ClF3N6/c20-14-9-5-4-8-13(14)11-29-17-15(27-28-29)16(25-18(26-17)19(21,22)23)24-10-12-6-2-1-3-7-12/h1-9H,10-11H2,(H,24,25,26)
InChIKeyAZFVROHQEZSHSB-UHFFFAOYSA-N
MW418.81 g/mol
LogP4.55
Rot. Bonds5

About N-benzyl-3-[(2-chlorophenyl)methyl]-5-(trifluoromethyl)triazolo[4,5-d]pyrimidin-7-amine

N-benzyl-3-[(2-chlorophenyl)methyl]-5-(trifluoromethyl)triazolo[4,5-d]pyrimidin-7-amine (PubChem CID 3224384) has the molecular formula C19H14ClF3N6 and a molecular weight of 418.81 g/mol. Its IUPAC name is N-benzyl-3-[(2-chlorophenyl)methyl]-5-(trifluoromethyl)triazolo[4,5-d]pyrimidin-7-amine.

Molecular Properties

Compound NameN-benzyl-3-[(2-chlorophenyl)methyl]-5-(trifluoromethyl)triazolo[4,5-d]pyrimidin-7-amine
PubChem CID3224384
Molecular FormulaC19H14ClF3N6
Molecular Weight418.81 g/mol
Exact Mass418.09
IUPAC NameN-benzyl-3-[(2-chlorophenyl)methyl]-5-(trifluoromethyl)triazolo[4,5-d]pyrimidin-7-amine
SMILESFC(F)(F)c1nc(NCc2ccccc2)c2nnn(Cc3ccccc3Cl)c2n1
InChIInChI=1S/C19H14ClF3N6/c20-14-9-5-4-8-13(14)11-29-17-15(27-28-29)16(25-18(26-17)19(21,22)23)24-10-12-6-2-1-3-7-12/h1-9H,10-11H2,(H,24,25,26)
InChIKeyAZFVROHQEZSHSB-UHFFFAOYSA-N
XLogP4.55
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.81
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-benzyl-3-[(2-chlorophenyl)methyl]-5-(trifluoromethyl)triazolo[4,5-d]pyrimidin-7-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-[(2-chlorophenyl)methyl]-5-(trifluoromethyl)triazolo[4,5-d]pyrimidin-7-amine?
The IUPAC name of N-benzyl-3-[(2-chlorophenyl)methyl]-5-(trifluoromethyl)triazolo[4,5-d]pyrimidin-7-amine (CID 3224384) is N-benzyl-3-[(2-chlorophenyl)methyl]-5-(trifluoromethyl)triazolo[4,5-d]pyrimidin-7-amine.
What is the SMILES notation for N-benzyl-3-[(2-chlorophenyl)methyl]-5-(trifluoromethyl)triazolo[4,5-d]pyrimidin-7-amine?
The canonical SMILES for N-benzyl-3-[(2-chlorophenyl)methyl]-5-(trifluoromethyl)triazolo[4,5-d]pyrimidin-7-amine is FC(F)(F)c1nc(NCc2ccccc2)c2nnn(Cc3ccccc3Cl)c2n1.
What is the InChIKey of N-benzyl-3-[(2-chlorophenyl)methyl]-5-(trifluoromethyl)triazolo[4,5-d]pyrimidin-7-amine?
The InChIKey is AZFVROHQEZSHSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClF3N6/c20-14-9-5-4-8-13(14)11-29-17-15(27-28-29)16(25-18(26-17)19(21,22)23)24-10-12-6-2-1-3-7-12/h1-9H,10-11H2,(H,24,25,26).
What are the key properties of N-benzyl-3-[(2-chlorophenyl)methyl]-5-(trifluoromethyl)triazolo[4,5-d]pyrimidin-7-amine?
N-benzyl-3-[(2-chlorophenyl)methyl]-5-(trifluoromethyl)triazolo[4,5-d]pyrimidin-7-amine has a molecular weight of 418.81 g/mol, XLogP of 4.55, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-[(2-chlorophenyl)methyl]-5-(trifluoromethyl)triazolo[4,5-d]pyrimidin-7-amine is sourced from PubChem (CID 3224384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).