propyl 4-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]benzoate

C16H17N5O2 — CID 661142

IUPACpropyl 4-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]benzoate
SMILESCCCOC(=O)c1ccc(Nc2cc(C)nc3ncnn23)cc1
InChIInChI=1S/C16H17N5O2/c1-3-8-23-15(22)12-4-6-13(7-5-12)20-14-9-11(2)19-16-17-10-18-21(14)16/h4-7,9-10,20H,3,8H2,1-2H3
InChIKeyIBDFZRCZZZMHPN-UHFFFAOYSA-N
MW311.35 g/mol
LogP2.74
Rot. Bonds5

About propyl 4-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]benzoate

propyl 4-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]benzoate (PubChem CID 661142) has the molecular formula C16H17N5O2 and a molecular weight of 311.35 g/mol. Its IUPAC name is propyl 4-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]benzoate.

Molecular Properties

Compound Namepropyl 4-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]benzoate
PubChem CID661142
Molecular FormulaC16H17N5O2
Molecular Weight311.35 g/mol
Exact Mass311.14
IUPAC Namepropyl 4-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]benzoate
SMILESCCCOC(=O)c1ccc(Nc2cc(C)nc3ncnn23)cc1
InChIInChI=1S/C16H17N5O2/c1-3-8-23-15(22)12-4-6-13(7-5-12)20-14-9-11(2)19-16-17-10-18-21(14)16/h4-7,9-10,20H,3,8H2,1-2H3
InChIKeyIBDFZRCZZZMHPN-UHFFFAOYSA-N
XLogP2.74
TPSA81.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.35
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of propyl 4-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]benzoate?
The IUPAC name of propyl 4-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]benzoate (CID 661142) is propyl 4-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]benzoate.
What is the SMILES notation for propyl 4-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]benzoate?
The canonical SMILES for propyl 4-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]benzoate is CCCOC(=O)c1ccc(Nc2cc(C)nc3ncnn23)cc1.
What is the InChIKey of propyl 4-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]benzoate?
The InChIKey is IBDFZRCZZZMHPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O2/c1-3-8-23-15(22)12-4-6-13(7-5-12)20-14-9-11(2)19-16-17-10-18-21(14)16/h4-7,9-10,20H,3,8H2,1-2H3.
What are the key properties of propyl 4-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]benzoate?
propyl 4-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]benzoate has a molecular weight of 311.35 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]benzoate is sourced from PubChem (CID 661142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).