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

C15H15ClN6 — CID 646850

IUPAC3-[(2-chlorophenyl)methyl]-N-(cyclopropylmethyl)triazolo[4,5-d]pyrimidin-7-amine
SMILESClc1ccccc1Cn1nnc2c(NCC3CC3)ncnc21
InChIInChI=1S/C15H15ClN6/c16-12-4-2-1-3-11(12)8-22-15-13(20-21-22)14(18-9-19-15)17-7-10-5-6-10/h1-4,9-10H,5-8H2,(H,17,18,19)
InChIKeyMBSKVMYFTREGRV-UHFFFAOYSA-N
MW314.78 g/mol
LogP2.74
Rot. Bonds5

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

3-[(2-chlorophenyl)methyl]-N-(cyclopropylmethyl)triazolo[4,5-d]pyrimidin-7-amine (PubChem CID 646850) has the molecular formula C15H15ClN6 and a molecular weight of 314.78 g/mol. Its IUPAC name is 3-[(2-chlorophenyl)methyl]-N-(cyclopropylmethyl)triazolo[4,5-d]pyrimidin-7-amine.

Molecular Properties

Compound Name3-[(2-chlorophenyl)methyl]-N-(cyclopropylmethyl)triazolo[4,5-d]pyrimidin-7-amine
PubChem CID646850
Molecular FormulaC15H15ClN6
Molecular Weight314.78 g/mol
Exact Mass314.10
IUPAC Name3-[(2-chlorophenyl)methyl]-N-(cyclopropylmethyl)triazolo[4,5-d]pyrimidin-7-amine
SMILESClc1ccccc1Cn1nnc2c(NCC3CC3)ncnc21
InChIInChI=1S/C15H15ClN6/c16-12-4-2-1-3-11(12)8-22-15-13(20-21-22)14(18-9-19-15)17-7-10-5-6-10/h1-4,9-10H,5-8H2,(H,17,18,19)
InChIKeyMBSKVMYFTREGRV-UHFFFAOYSA-N
XLogP2.74
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.78
LogP ≤ 52.74
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-(cyclopropylmethyl)triazolo[4,5-d]pyrimidin-7-amine?
The IUPAC name of 3-[(2-chlorophenyl)methyl]-N-(cyclopropylmethyl)triazolo[4,5-d]pyrimidin-7-amine (CID 646850) is 3-[(2-chlorophenyl)methyl]-N-(cyclopropylmethyl)triazolo[4,5-d]pyrimidin-7-amine.
What is the SMILES notation for 3-[(2-chlorophenyl)methyl]-N-(cyclopropylmethyl)triazolo[4,5-d]pyrimidin-7-amine?
The canonical SMILES for 3-[(2-chlorophenyl)methyl]-N-(cyclopropylmethyl)triazolo[4,5-d]pyrimidin-7-amine is Clc1ccccc1Cn1nnc2c(NCC3CC3)ncnc21.
What is the InChIKey of 3-[(2-chlorophenyl)methyl]-N-(cyclopropylmethyl)triazolo[4,5-d]pyrimidin-7-amine?
The InChIKey is MBSKVMYFTREGRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN6/c16-12-4-2-1-3-11(12)8-22-15-13(20-21-22)14(18-9-19-15)17-7-10-5-6-10/h1-4,9-10H,5-8H2,(H,17,18,19).
What are the key properties of 3-[(2-chlorophenyl)methyl]-N-(cyclopropylmethyl)triazolo[4,5-d]pyrimidin-7-amine?
3-[(2-chlorophenyl)methyl]-N-(cyclopropylmethyl)triazolo[4,5-d]pyrimidin-7-amine has a molecular weight of 314.78 g/mol, XLogP of 2.74, 5 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-(cyclopropylmethyl)triazolo[4,5-d]pyrimidin-7-amine is sourced from PubChem (CID 646850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).