pentyl 5-methyl-7-(3-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

C18H21N5O4 — CID 135936346

IUPACpentyl 5-methyl-7-(3-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCCCCOC(=O)C1=C(C)Nc2ncnn2C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H21N5O4/c1-3-4-5-9-27-17(24)15-12(2)21-18-19-11-20-22(18)16(15)13-7-6-8-14(10-13)23(25)26/h6-8,10-11,16H,3-5,9H2,1-2H3,(H,19,20,21)
InChIKeyNJXKZVINPAKNAS-UHFFFAOYSA-N
MW371.40 g/mol
LogP3.21
Rot. Bonds7

About pentyl 5-methyl-7-(3-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

pentyl 5-methyl-7-(3-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135936346) has the molecular formula C18H21N5O4 and a molecular weight of 371.40 g/mol. Its IUPAC name is pentyl 5-methyl-7-(3-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namepentyl 5-methyl-7-(3-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID135936346
Molecular FormulaC18H21N5O4
Molecular Weight371.40 g/mol
Exact Mass371.16
IUPAC Namepentyl 5-methyl-7-(3-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCCCCOC(=O)C1=C(C)Nc2ncnn2C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H21N5O4/c1-3-4-5-9-27-17(24)15-12(2)21-18-19-11-20-22(18)16(15)13-7-6-8-14(10-13)23(25)26/h6-8,10-11,16H,3-5,9H2,1-2H3,(H,19,20,21)
InChIKeyNJXKZVINPAKNAS-UHFFFAOYSA-N
XLogP3.21
TPSA112.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.40
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 7-(4-fluorophenyl)-5-propyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 666096
2-Methoxyethyl 5-methyl-7-phenyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 667365
Ethyl 7-[4-(dimethylamino)phenyl]-5-propyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 666985
Ethyl 7-[4-(dimethylamino)phenyl]-5-methyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 2997892
Ethyl 7-(2-fluorophenyl)-5-methyl-4H,7H-[1,2,4]triazolo[1,5-A]pyrimidine-6-carboxylate
CID 3237726
Isopropyl 7-(3-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 4086083
Ethyl 5-methyl-7-phenyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 5080482
Benzyl 5-methyl-7-(2-nitrophenyl)-4H,7H-[1,2,4]triazolo[1,5-A]pyrimidine-6-carboxylate
CID 135936449
Methyl 5-ethyl-7-(4-fluorophenyl)-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 4919548
2-Methoxyethyl 7-(4-fluorophenyl)-5-methyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 666493
Ethyl 5-methyl-7-(2-nitrophenyl)-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 2792446
Ethyl 5-methyl-7-(4-nitrophenyl)-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 4230984

Frequently Asked Questions

What is the IUPAC name of pentyl 5-methyl-7-(3-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of pentyl 5-methyl-7-(3-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 135936346) is pentyl 5-methyl-7-(3-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.
What is the SMILES notation for pentyl 5-methyl-7-(3-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for pentyl 5-methyl-7-(3-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CCCCCOC(=O)C1=C(C)Nc2ncnn2C1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of pentyl 5-methyl-7-(3-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is NJXKZVINPAKNAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O4/c1-3-4-5-9-27-17(24)15-12(2)21-18-19-11-20-22(18)16(15)13-7-6-8-14(10-13)23(25)26/h6-8,10-11,16H,3-5,9H2,1-2H3,(H,19,20,21).
What are the key properties of pentyl 5-methyl-7-(3-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
pentyl 5-methyl-7-(3-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 371.40 g/mol, XLogP of 3.21, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 5-methyl-7-(3-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135936346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).