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

C17H19ClN6 — CID 1455333

IUPAC3-[(2-chlorophenyl)methyl]-N-cyclohexyltriazolo[4,5-d]pyrimidin-7-amine
SMILESClc1ccccc1Cn1nnc2c(NC3CCCCC3)ncnc21
InChIInChI=1S/C17H19ClN6/c18-14-9-5-4-6-12(14)10-24-17-15(22-23-24)16(19-11-20-17)21-13-7-2-1-3-8-13/h4-6,9,11,13H,1-3,7-8,10H2,(H,19,20,21)
InChIKeyBYSSVQNLTAZSFM-UHFFFAOYSA-N
MW342.83 g/mol
LogP3.67
Rot. Bonds4

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

3-[(2-chlorophenyl)methyl]-N-cyclohexyltriazolo[4,5-d]pyrimidin-7-amine (PubChem CID 1455333) has the molecular formula C17H19ClN6 and a molecular weight of 342.83 g/mol. Its IUPAC name is 3-[(2-chlorophenyl)methyl]-N-cyclohexyltriazolo[4,5-d]pyrimidin-7-amine.

Molecular Properties

Compound Name3-[(2-chlorophenyl)methyl]-N-cyclohexyltriazolo[4,5-d]pyrimidin-7-amine
PubChem CID1455333
Molecular FormulaC17H19ClN6
Molecular Weight342.83 g/mol
Exact Mass342.14
IUPAC Name3-[(2-chlorophenyl)methyl]-N-cyclohexyltriazolo[4,5-d]pyrimidin-7-amine
SMILESClc1ccccc1Cn1nnc2c(NC3CCCCC3)ncnc21
InChIInChI=1S/C17H19ClN6/c18-14-9-5-4-6-12(14)10-24-17-15(22-23-24)16(19-11-20-17)21-13-7-2-1-3-8-13/h4-6,9,11,13H,1-3,7-8,10H2,(H,19,20,21)
InChIKeyBYSSVQNLTAZSFM-UHFFFAOYSA-N
XLogP3.67
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.83
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-chlorophenyl)methyl]-N-cyclohexyltriazolo[4,5-d]pyrimidin-7-amine?
The IUPAC name of 3-[(2-chlorophenyl)methyl]-N-cyclohexyltriazolo[4,5-d]pyrimidin-7-amine (CID 1455333) is 3-[(2-chlorophenyl)methyl]-N-cyclohexyltriazolo[4,5-d]pyrimidin-7-amine.
What is the SMILES notation for 3-[(2-chlorophenyl)methyl]-N-cyclohexyltriazolo[4,5-d]pyrimidin-7-amine?
The canonical SMILES for 3-[(2-chlorophenyl)methyl]-N-cyclohexyltriazolo[4,5-d]pyrimidin-7-amine is Clc1ccccc1Cn1nnc2c(NC3CCCCC3)ncnc21.
What is the InChIKey of 3-[(2-chlorophenyl)methyl]-N-cyclohexyltriazolo[4,5-d]pyrimidin-7-amine?
The InChIKey is BYSSVQNLTAZSFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN6/c18-14-9-5-4-6-12(14)10-24-17-15(22-23-24)16(19-11-20-17)21-13-7-2-1-3-8-13/h4-6,9,11,13H,1-3,7-8,10H2,(H,19,20,21).
What are the key properties of 3-[(2-chlorophenyl)methyl]-N-cyclohexyltriazolo[4,5-d]pyrimidin-7-amine?
3-[(2-chlorophenyl)methyl]-N-cyclohexyltriazolo[4,5-d]pyrimidin-7-amine has a molecular weight of 342.83 g/mol, XLogP of 3.67, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chlorophenyl)methyl]-N-cyclohexyltriazolo[4,5-d]pyrimidin-7-amine is sourced from PubChem (CID 1455333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).