benzyl 5-methyl-7-(2-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

C20H17N5O4 — CID 135936449

IUPACbenzyl 5-methyl-7-(2-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCC1=C(C(=O)OCc2ccccc2)C(c2ccccc2[N+](=O)[O-])n2ncnc2N1
InChIInChI=1S/C20H17N5O4/c1-13-17(19(26)29-11-14-7-3-2-4-8-14)18(24-20(23-13)21-12-22-24)15-9-5-6-10-16(15)25(27)28/h2-10,12,18H,11H2,1H3,(H,21,22,23)
InChIKeyFMRJPYGPKIJJNC-UHFFFAOYSA-N
MW391.39 g/mol
LogP3.22
Rot. Bonds5

About benzyl 5-methyl-7-(2-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

benzyl 5-methyl-7-(2-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135936449) has the molecular formula C20H17N5O4 and a molecular weight of 391.39 g/mol. Its IUPAC name is benzyl 5-methyl-7-(2-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namebenzyl 5-methyl-7-(2-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID135936449
Molecular FormulaC20H17N5O4
Molecular Weight391.39 g/mol
Exact Mass391.13
IUPAC Namebenzyl 5-methyl-7-(2-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCC1=C(C(=O)OCc2ccccc2)C(c2ccccc2[N+](=O)[O-])n2ncnc2N1
InChIInChI=1S/C20H17N5O4/c1-13-17(19(26)29-11-14-7-3-2-4-8-14)18(24-20(23-13)21-12-22-24)15-9-5-6-10-16(15)25(27)28/h2-10,12,18H,11H2,1H3,(H,21,22,23)
InChIKeyFMRJPYGPKIJJNC-UHFFFAOYSA-N
XLogP3.22
TPSA112.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.39
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl 5-methyl-7-(2-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of benzyl 5-methyl-7-(2-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 135936449) is benzyl 5-methyl-7-(2-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.
What is the SMILES notation for benzyl 5-methyl-7-(2-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for benzyl 5-methyl-7-(2-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CC1=C(C(=O)OCc2ccccc2)C(c2ccccc2[N+](=O)[O-])n2ncnc2N1.
What is the InChIKey of benzyl 5-methyl-7-(2-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is FMRJPYGPKIJJNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O4/c1-13-17(19(26)29-11-14-7-3-2-4-8-14)18(24-20(23-13)21-12-22-24)15-9-5-6-10-16(15)25(27)28/h2-10,12,18H,11H2,1H3,(H,21,22,23).
What are the key properties of benzyl 5-methyl-7-(2-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
benzyl 5-methyl-7-(2-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 391.39 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5-methyl-7-(2-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135936449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).