[2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate

C16H14ClN5O3 — CID 2479734

IUPAC[2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCc1ccnc2nc(C(=O)OCC(=O)NCc3cccc(Cl)c3)nn12
InChIInChI=1S/C16H14ClN5O3/c1-10-5-6-18-16-20-14(21-22(10)16)15(24)25-9-13(23)19-8-11-3-2-4-12(17)7-11/h2-7H,8-9H2,1H3,(H,19,23)
InChIKeyTUJUHXWFOUVNOU-UHFFFAOYSA-N
MW359.77 g/mol
LogP1.56
Rot. Bonds5

About [2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate

[2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate (PubChem CID 2479734) has the molecular formula C16H14ClN5O3 and a molecular weight of 359.77 g/mol. Its IUPAC name is [2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate.

Molecular Properties

Compound Name[2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
PubChem CID2479734
Molecular FormulaC16H14ClN5O3
Molecular Weight359.77 g/mol
Exact Mass359.08
IUPAC Name[2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCc1ccnc2nc(C(=O)OCC(=O)NCc3cccc(Cl)c3)nn12
InChIInChI=1S/C16H14ClN5O3/c1-10-5-6-18-16-20-14(21-22(10)16)15(24)25-9-13(23)19-8-11-3-2-4-12(17)7-11/h2-7H,8-9H2,1H3,(H,19,23)
InChIKeyTUJUHXWFOUVNOU-UHFFFAOYSA-N
XLogP1.56
TPSA98.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.77
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate with MolForge

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Related Compounds

N'-(3-chlorobenzoyl)-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbohydrazide
CID 8913368
[2-[(3-chlorophenyl)methylamino]-2-oxoethyl] furan-2-carboxylate
CID 7486670
[2-[(3-chlorophenyl)methylamino]-2-oxoethyl] benzoate
CID 7514858
N-[2-(4-chlorophenyl)ethyl]-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 26516337
[2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 3,4,5-triethoxybenzoate
CID 50929498
2-(4-methoxyphenyl)ethyl 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 42976309
cyanomethyl 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 29169569
N-[(3-chlorophenyl)methyl]-2-methoxyacetamide
CID 60636717
[2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 55379142
[2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 4-(diethylamino)benzoate
CID 7665195
[2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 3-fluoro-4-methylbenzoate
CID 9387076
4-O-[2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 1-O-ethyl (E)-but-2-enedioate
CID 7851537

Frequently Asked Questions

What is the IUPAC name of [2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The IUPAC name of [2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate (CID 2479734) is [2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate.
What is the SMILES notation for [2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The canonical SMILES for [2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate is Cc1ccnc2nc(C(=O)OCC(=O)NCc3cccc(Cl)c3)nn12.
What is the InChIKey of [2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The InChIKey is TUJUHXWFOUVNOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN5O3/c1-10-5-6-18-16-20-14(21-22(10)16)15(24)25-9-13(23)19-8-11-3-2-4-12(17)7-11/h2-7H,8-9H2,1H3,(H,19,23).
What are the key properties of [2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
[2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate has a molecular weight of 359.77 g/mol, XLogP of 1.56, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate is sourced from PubChem (CID 2479734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).