3-[(5-chloro-6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]-N-(2-methoxyethyl)propanamide

C12H17ClN6O2 — CID 103076900

IUPAC3-[(5-chloro-6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]-N-(2-methoxyethyl)propanamide
SMILESCOCCNC(=O)CCNc1c(C)c(Cl)nc2ncnn12
InChIInChI=1S/C12H17ClN6O2/c1-8-10(13)18-12-16-7-17-19(12)11(8)15-4-3-9(20)14-5-6-21-2/h7,15H,3-6H2,1-2H3,(H,14,20)
InChIKeySZPZLJZXWOMPKJ-UHFFFAOYSA-N
MW312.76 g/mol
LogP0.65
Rot. Bonds7

About 3-[(5-chloro-6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]-N-(2-methoxyethyl)propanamide

3-[(5-chloro-6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]-N-(2-methoxyethyl)propanamide (PubChem CID 103076900) has the molecular formula C12H17ClN6O2 and a molecular weight of 312.76 g/mol. Its IUPAC name is 3-[(5-chloro-6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]-N-(2-methoxyethyl)propanamide.

Molecular Properties

Compound Name3-[(5-chloro-6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]-N-(2-methoxyethyl)propanamide
PubChem CID103076900
Molecular FormulaC12H17ClN6O2
Molecular Weight312.76 g/mol
Exact Mass312.11
IUPAC Name3-[(5-chloro-6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]-N-(2-methoxyethyl)propanamide
SMILESCOCCNC(=O)CCNc1c(C)c(Cl)nc2ncnn12
InChIInChI=1S/C12H17ClN6O2/c1-8-10(13)18-12-16-7-17-19(12)11(8)15-4-3-9(20)14-5-6-21-2/h7,15H,3-6H2,1-2H3,(H,14,20)
InChIKeySZPZLJZXWOMPKJ-UHFFFAOYSA-N
XLogP0.65
TPSA93.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.76
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[(5-chloro-6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]-N-(2-methoxyethyl)propanamide?
The IUPAC name of 3-[(5-chloro-6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]-N-(2-methoxyethyl)propanamide (CID 103076900) is 3-[(5-chloro-6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]-N-(2-methoxyethyl)propanamide.
What is the SMILES notation for 3-[(5-chloro-6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]-N-(2-methoxyethyl)propanamide?
The canonical SMILES for 3-[(5-chloro-6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]-N-(2-methoxyethyl)propanamide is COCCNC(=O)CCNc1c(C)c(Cl)nc2ncnn12.
What is the InChIKey of 3-[(5-chloro-6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]-N-(2-methoxyethyl)propanamide?
The InChIKey is SZPZLJZXWOMPKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN6O2/c1-8-10(13)18-12-16-7-17-19(12)11(8)15-4-3-9(20)14-5-6-21-2/h7,15H,3-6H2,1-2H3,(H,14,20).
What are the key properties of 3-[(5-chloro-6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]-N-(2-methoxyethyl)propanamide?
3-[(5-chloro-6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]-N-(2-methoxyethyl)propanamide has a molecular weight of 312.76 g/mol, XLogP of 0.65, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chloro-6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]-N-(2-methoxyethyl)propanamide is sourced from PubChem (CID 103076900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).