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

C16H19ClN6 — CID 649847

IUPAC3-[(2-chlorophenyl)methyl]-N-(3-methylbutyl)triazolo[4,5-d]pyrimidin-7-amine
SMILESCC(C)CCNc1ncnc2c1nnn2Cc1ccccc1Cl
InChIInChI=1S/C16H19ClN6/c1-11(2)7-8-18-15-14-16(20-10-19-15)23(22-21-14)9-12-5-3-4-6-13(12)17/h3-6,10-11H,7-9H2,1-2H3,(H,18,19,20)
InChIKeyYZWBMCWKLOBGEC-UHFFFAOYSA-N
MW330.82 g/mol
LogP3.38
Rot. Bonds6

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

3-[(2-chlorophenyl)methyl]-N-(3-methylbutyl)triazolo[4,5-d]pyrimidin-7-amine (PubChem CID 649847) has the molecular formula C16H19ClN6 and a molecular weight of 330.82 g/mol. Its IUPAC name is 3-[(2-chlorophenyl)methyl]-N-(3-methylbutyl)triazolo[4,5-d]pyrimidin-7-amine.

Molecular Properties

Compound Name3-[(2-chlorophenyl)methyl]-N-(3-methylbutyl)triazolo[4,5-d]pyrimidin-7-amine
PubChem CID649847
Molecular FormulaC16H19ClN6
Molecular Weight330.82 g/mol
Exact Mass330.14
IUPAC Name3-[(2-chlorophenyl)methyl]-N-(3-methylbutyl)triazolo[4,5-d]pyrimidin-7-amine
SMILESCC(C)CCNc1ncnc2c1nnn2Cc1ccccc1Cl
InChIInChI=1S/C16H19ClN6/c1-11(2)7-8-18-15-14-16(20-10-19-15)23(22-21-14)9-12-5-3-4-6-13(12)17/h3-6,10-11H,7-9H2,1-2H3,(H,18,19,20)
InChIKeyYZWBMCWKLOBGEC-UHFFFAOYSA-N
XLogP3.38
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.82
LogP ≤ 53.38
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-(3-methylbutyl)triazolo[4,5-d]pyrimidin-7-amine?
The IUPAC name of 3-[(2-chlorophenyl)methyl]-N-(3-methylbutyl)triazolo[4,5-d]pyrimidin-7-amine (CID 649847) is 3-[(2-chlorophenyl)methyl]-N-(3-methylbutyl)triazolo[4,5-d]pyrimidin-7-amine.
What is the SMILES notation for 3-[(2-chlorophenyl)methyl]-N-(3-methylbutyl)triazolo[4,5-d]pyrimidin-7-amine?
The canonical SMILES for 3-[(2-chlorophenyl)methyl]-N-(3-methylbutyl)triazolo[4,5-d]pyrimidin-7-amine is CC(C)CCNc1ncnc2c1nnn2Cc1ccccc1Cl.
What is the InChIKey of 3-[(2-chlorophenyl)methyl]-N-(3-methylbutyl)triazolo[4,5-d]pyrimidin-7-amine?
The InChIKey is YZWBMCWKLOBGEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN6/c1-11(2)7-8-18-15-14-16(20-10-19-15)23(22-21-14)9-12-5-3-4-6-13(12)17/h3-6,10-11H,7-9H2,1-2H3,(H,18,19,20).
What are the key properties of 3-[(2-chlorophenyl)methyl]-N-(3-methylbutyl)triazolo[4,5-d]pyrimidin-7-amine?
3-[(2-chlorophenyl)methyl]-N-(3-methylbutyl)triazolo[4,5-d]pyrimidin-7-amine has a molecular weight of 330.82 g/mol, XLogP of 3.38, 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-(3-methylbutyl)triazolo[4,5-d]pyrimidin-7-amine is sourced from PubChem (CID 649847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).