3-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)propyl 3-chloro-5-methylbenzoate

C16H15ClN4O2 — CID 75513607

IUPAC3-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)propyl 3-chloro-5-methylbenzoate
SMILESCc1cc(Cl)cc(C(=O)OCCCc2nc3ncccn3n2)c1
InChIInChI=1S/C16H15ClN4O2/c1-11-8-12(10-13(17)9-11)15(22)23-7-2-4-14-19-16-18-5-3-6-21(16)20-14/h3,5-6,8-10H,2,4,7H2,1H3
InChIKeyCKXGUEWZRJLKQY-UHFFFAOYSA-N
MW330.78 g/mol
LogP2.88
Rot. Bonds5

About 3-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)propyl 3-chloro-5-methylbenzoate

3-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)propyl 3-chloro-5-methylbenzoate (PubChem CID 75513607) has the molecular formula C16H15ClN4O2 and a molecular weight of 330.78 g/mol. Its IUPAC name is 3-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)propyl 3-chloro-5-methylbenzoate.

Molecular Properties

Compound Name3-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)propyl 3-chloro-5-methylbenzoate
PubChem CID75513607
Molecular FormulaC16H15ClN4O2
Molecular Weight330.78 g/mol
Exact Mass330.09
IUPAC Name3-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)propyl 3-chloro-5-methylbenzoate
SMILESCc1cc(Cl)cc(C(=O)OCCCc2nc3ncccn3n2)c1
InChIInChI=1S/C16H15ClN4O2/c1-11-8-12(10-13(17)9-11)15(22)23-7-2-4-14-19-16-18-5-3-6-21(16)20-14/h3,5-6,8-10H,2,4,7H2,1H3
InChIKeyCKXGUEWZRJLKQY-UHFFFAOYSA-N
XLogP2.88
TPSA69.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.78
LogP ≤ 52.88
H-Bond Donors ≤ 50
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 3-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)propyl 3-chloro-5-methylbenzoate?
The IUPAC name of 3-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)propyl 3-chloro-5-methylbenzoate (CID 75513607) is 3-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)propyl 3-chloro-5-methylbenzoate.
What is the SMILES notation for 3-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)propyl 3-chloro-5-methylbenzoate?
The canonical SMILES for 3-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)propyl 3-chloro-5-methylbenzoate is Cc1cc(Cl)cc(C(=O)OCCCc2nc3ncccn3n2)c1.
What is the InChIKey of 3-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)propyl 3-chloro-5-methylbenzoate?
The InChIKey is CKXGUEWZRJLKQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN4O2/c1-11-8-12(10-13(17)9-11)15(22)23-7-2-4-14-19-16-18-5-3-6-21(16)20-14/h3,5-6,8-10H,2,4,7H2,1H3.
What are the key properties of 3-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)propyl 3-chloro-5-methylbenzoate?
3-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)propyl 3-chloro-5-methylbenzoate has a molecular weight of 330.78 g/mol, XLogP of 2.88, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)propyl 3-chloro-5-methylbenzoate is sourced from PubChem (CID 75513607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).