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

C18H21N5O4 — CID 135771642

IUPACethyl 2-methyl-7-(4-nitrophenyl)-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCCC1=C(C(=O)OCC)C(c2ccc([N+](=O)[O-])cc2)n2nc(C)nc2N1
InChIInChI=1S/C18H21N5O4/c1-4-6-14-15(17(24)27-5-2)16(22-18(20-14)19-11(3)21-22)12-7-9-13(10-8-12)23(25)26/h7-10,16H,4-6H2,1-3H3,(H,19,20,21)
InChIKeyQSUDBRPEBVEGTR-UHFFFAOYSA-N
MW371.40 g/mol
LogP3.13
Rot. Bonds6

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

ethyl 2-methyl-7-(4-nitrophenyl)-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135771642) has the molecular formula C18H21N5O4 and a molecular weight of 371.40 g/mol. Its IUPAC name is ethyl 2-methyl-7-(4-nitrophenyl)-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-methyl-7-(4-nitrophenyl)-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID135771642
Molecular FormulaC18H21N5O4
Molecular Weight371.40 g/mol
Exact Mass371.16
IUPAC Nameethyl 2-methyl-7-(4-nitrophenyl)-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCCC1=C(C(=O)OCC)C(c2ccc([N+](=O)[O-])cc2)n2nc(C)nc2N1
InChIInChI=1S/C18H21N5O4/c1-4-6-14-15(17(24)27-5-2)16(22-18(20-14)19-11(3)21-22)12-7-9-13(10-8-12)23(25)26/h7-10,16H,4-6H2,1-3H3,(H,19,20,21)
InChIKeyQSUDBRPEBVEGTR-UHFFFAOYSA-N
XLogP3.13
TPSA112.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.40
LogP ≤ 53.13
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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Related Compounds

ethyl 7-(3-ethoxy-4-hydroxyphenyl)-2-methyl-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135771649
ethyl 7-(3-chlorophenyl)-2-methyl-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135771643
ethyl (7S)-5-methyl-7-(4-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 746542
2-methoxyethyl (7S)-2,5-dimethyl-7-(3-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135554692
ethyl 7-(4-bromophenyl)-5-methyl-2-[(4-nitrophenyl)methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135936456
ethyl (7S)-7-(4-cyanophenyl)-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 137085045
ethyl 5-methyl-2-[(4-nitrophenyl)methylsulfanyl]-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 156787258
ethyl 7-(4-chlorophenyl)-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 2942260
prop-2-enyl 2-(2-methoxy-2-oxoethyl)sulfanyl-5-methyl-7-(4-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135587513
octyl 5-methyl-7-(4-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135936370
7-(4-ethoxyphenyl)-5-methyl-2-[(4-nitrophenyl)methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135845978
ethyl 5-(chloromethyl)-7-(4-methylphenyl)-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135930738

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-7-(4-nitrophenyl)-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 2-methyl-7-(4-nitrophenyl)-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 135771642) is ethyl 2-methyl-7-(4-nitrophenyl)-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 2-methyl-7-(4-nitrophenyl)-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 2-methyl-7-(4-nitrophenyl)-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CCCC1=C(C(=O)OCC)C(c2ccc([N+](=O)[O-])cc2)n2nc(C)nc2N1.
What is the InChIKey of ethyl 2-methyl-7-(4-nitrophenyl)-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is QSUDBRPEBVEGTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O4/c1-4-6-14-15(17(24)27-5-2)16(22-18(20-14)19-11(3)21-22)12-7-9-13(10-8-12)23(25)26/h7-10,16H,4-6H2,1-3H3,(H,19,20,21).
What are the key properties of ethyl 2-methyl-7-(4-nitrophenyl)-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
ethyl 2-methyl-7-(4-nitrophenyl)-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 371.40 g/mol, XLogP of 3.13, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-7-(4-nitrophenyl)-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135771642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).