7-chloro-N-(2-methoxyethyl)-5-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine

C11H16ClN5O — CID 94672022

IUPAC7-chloro-N-(2-methoxyethyl)-5-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
SMILESCOCCNc1nc2nc(C(C)C)cc(Cl)n2n1
InChIInChI=1S/C11H16ClN5O/c1-7(2)8-6-9(12)17-11(14-8)15-10(16-17)13-4-5-18-3/h6-7H,4-5H2,1-3H3,(H,13,16)
InChIKeyMFZMOEBNZWMIAG-UHFFFAOYSA-N
MW269.74 g/mol
LogP1.96
Rot. Bonds5

About 7-chloro-N-(2-methoxyethyl)-5-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine

7-chloro-N-(2-methoxyethyl)-5-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine (PubChem CID 94672022) has the molecular formula C11H16ClN5O and a molecular weight of 269.74 g/mol. Its IUPAC name is 7-chloro-N-(2-methoxyethyl)-5-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine.

Molecular Properties

Compound Name7-chloro-N-(2-methoxyethyl)-5-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
PubChem CID94672022
Molecular FormulaC11H16ClN5O
Molecular Weight269.74 g/mol
Exact Mass269.10
IUPAC Name7-chloro-N-(2-methoxyethyl)-5-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
SMILESCOCCNc1nc2nc(C(C)C)cc(Cl)n2n1
InChIInChI=1S/C11H16ClN5O/c1-7(2)8-6-9(12)17-11(14-8)15-10(16-17)13-4-5-18-3/h6-7H,4-5H2,1-3H3,(H,13,16)
InChIKeyMFZMOEBNZWMIAG-UHFFFAOYSA-N
XLogP1.96
TPSA64.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.74
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-N-(2-methoxyethyl)-5-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine?
The IUPAC name of 7-chloro-N-(2-methoxyethyl)-5-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine (CID 94672022) is 7-chloro-N-(2-methoxyethyl)-5-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine.
What is the SMILES notation for 7-chloro-N-(2-methoxyethyl)-5-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine?
The canonical SMILES for 7-chloro-N-(2-methoxyethyl)-5-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine is COCCNc1nc2nc(C(C)C)cc(Cl)n2n1.
What is the InChIKey of 7-chloro-N-(2-methoxyethyl)-5-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine?
The InChIKey is MFZMOEBNZWMIAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClN5O/c1-7(2)8-6-9(12)17-11(14-8)15-10(16-17)13-4-5-18-3/h6-7H,4-5H2,1-3H3,(H,13,16).
What are the key properties of 7-chloro-N-(2-methoxyethyl)-5-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine?
7-chloro-N-(2-methoxyethyl)-5-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine has a molecular weight of 269.74 g/mol, XLogP of 1.96, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-N-(2-methoxyethyl)-5-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine is sourced from PubChem (CID 94672022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).