3-[(2-chlorophenyl)methyl]-N-(1-phenylpropan-2-yl)triazolo[4,5-d]pyrimidin-7-amine

C20H19ClN6 — CID 10571730

IUPAC3-[(2-chlorophenyl)methyl]-N-(1-phenylpropan-2-yl)triazolo[4,5-d]pyrimidin-7-amine
SMILESCC(Cc1ccccc1)Nc1ncnc2c1nnn2Cc1ccccc1Cl
InChIInChI=1S/C20H19ClN6/c1-14(11-15-7-3-2-4-8-15)24-19-18-20(23-13-22-19)27(26-25-18)12-16-9-5-6-10-17(16)21/h2-10,13-14H,11-12H2,1H3,(H,22,23,24)
InChIKeyPIIODZJTBYKNPM-UHFFFAOYSA-N
MW378.87 g/mol
LogP3.97
Rot. Bonds6

About 3-[(2-chlorophenyl)methyl]-N-(1-phenylpropan-2-yl)triazolo[4,5-d]pyrimidin-7-amine

3-[(2-chlorophenyl)methyl]-N-(1-phenylpropan-2-yl)triazolo[4,5-d]pyrimidin-7-amine (PubChem CID 10571730) has the molecular formula C20H19ClN6 and a molecular weight of 378.87 g/mol. Its IUPAC name is 3-[(2-chlorophenyl)methyl]-N-(1-phenylpropan-2-yl)triazolo[4,5-d]pyrimidin-7-amine.

Molecular Properties

Compound Name3-[(2-chlorophenyl)methyl]-N-(1-phenylpropan-2-yl)triazolo[4,5-d]pyrimidin-7-amine
PubChem CID10571730
Molecular FormulaC20H19ClN6
Molecular Weight378.87 g/mol
Exact Mass378.14
IUPAC Name3-[(2-chlorophenyl)methyl]-N-(1-phenylpropan-2-yl)triazolo[4,5-d]pyrimidin-7-amine
SMILESCC(Cc1ccccc1)Nc1ncnc2c1nnn2Cc1ccccc1Cl
InChIInChI=1S/C20H19ClN6/c1-14(11-15-7-3-2-4-8-15)24-19-18-20(23-13-22-19)27(26-25-18)12-16-9-5-6-10-17(16)21/h2-10,13-14H,11-12H2,1H3,(H,22,23,24)
InChIKeyPIIODZJTBYKNPM-UHFFFAOYSA-N
XLogP3.97
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.87
LogP ≤ 53.97
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-(1-phenylpropan-2-yl)triazolo[4,5-d]pyrimidin-7-amine?
The IUPAC name of 3-[(2-chlorophenyl)methyl]-N-(1-phenylpropan-2-yl)triazolo[4,5-d]pyrimidin-7-amine (CID 10571730) is 3-[(2-chlorophenyl)methyl]-N-(1-phenylpropan-2-yl)triazolo[4,5-d]pyrimidin-7-amine.
What is the SMILES notation for 3-[(2-chlorophenyl)methyl]-N-(1-phenylpropan-2-yl)triazolo[4,5-d]pyrimidin-7-amine?
The canonical SMILES for 3-[(2-chlorophenyl)methyl]-N-(1-phenylpropan-2-yl)triazolo[4,5-d]pyrimidin-7-amine is CC(Cc1ccccc1)Nc1ncnc2c1nnn2Cc1ccccc1Cl.
What is the InChIKey of 3-[(2-chlorophenyl)methyl]-N-(1-phenylpropan-2-yl)triazolo[4,5-d]pyrimidin-7-amine?
The InChIKey is PIIODZJTBYKNPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN6/c1-14(11-15-7-3-2-4-8-15)24-19-18-20(23-13-22-19)27(26-25-18)12-16-9-5-6-10-17(16)21/h2-10,13-14H,11-12H2,1H3,(H,22,23,24).
What are the key properties of 3-[(2-chlorophenyl)methyl]-N-(1-phenylpropan-2-yl)triazolo[4,5-d]pyrimidin-7-amine?
3-[(2-chlorophenyl)methyl]-N-(1-phenylpropan-2-yl)triazolo[4,5-d]pyrimidin-7-amine has a molecular weight of 378.87 g/mol, XLogP of 3.97, 6 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-(1-phenylpropan-2-yl)triazolo[4,5-d]pyrimidin-7-amine is sourced from PubChem (CID 10571730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).