cyclohexyl (7R)-5-methyl-7-(3-nitrooxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

C19H21N5O5 — CID 136798247

IUPACcyclohexyl (7R)-5-methyl-7-(3-nitrooxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCC1=C(C(=O)OC2CCCCC2)[C@@H](c2cccc(O[N+](=O)[O-])c2)n2ncnc2N1
InChIInChI=1S/C19H21N5O5/c1-12-16(18(25)28-14-7-3-2-4-8-14)17(23-19(22-12)20-11-21-23)13-6-5-9-15(10-13)29-24(26)27/h5-6,9-11,14,17H,2-4,7-8H2,1H3,(H,20,21,22)/t17-/m1/s1
InChIKeyZOIULZOYQXWUPO-QGZVFWFLSA-N
MW399.41 g/mol
LogP3.01
Rot. Bonds5

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

cyclohexyl (7R)-5-methyl-7-(3-nitrooxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 136798247) has the molecular formula C19H21N5O5 and a molecular weight of 399.41 g/mol. Its IUPAC name is cyclohexyl (7R)-5-methyl-7-(3-nitrooxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namecyclohexyl (7R)-5-methyl-7-(3-nitrooxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID136798247
Molecular FormulaC19H21N5O5
Molecular Weight399.41 g/mol
Exact Mass399.15
IUPAC Namecyclohexyl (7R)-5-methyl-7-(3-nitrooxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCC1=C(C(=O)OC2CCCCC2)[C@@H](c2cccc(O[N+](=O)[O-])c2)n2ncnc2N1
InChIInChI=1S/C19H21N5O5/c1-12-16(18(25)28-14-7-3-2-4-8-14)17(23-19(22-12)20-11-21-23)13-6-5-9-15(10-13)29-24(26)27/h5-6,9-11,14,17H,2-4,7-8H2,1H3,(H,20,21,22)/t17-/m1/s1
InChIKeyZOIULZOYQXWUPO-QGZVFWFLSA-N
XLogP3.01
TPSA121.41 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.41
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze cyclohexyl (7R)-5-methyl-7-(3-nitrooxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

cyclopentyl (7R)-7-(3-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135659746
cyclohexyl 7-(3-hydroxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135791833
cyclohexyl (7R)-7-(3-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 1413050
cyclohexyl 7-[3-[(2-chlorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135791983
cyclohexyl 7-(4-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 4077915
cyclohexyl 7-(3,4-dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 5212004
cyclohexyl 7-(3-methoxy-4-phenylmethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135791854
cyclohexyl (7S)-7-(2-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 1412912
cyclohexyl (7R)-7-(5-bromo-2-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 136824269
ethyl 5-methyl-7-(3-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 2790846
propan-2-yl (7S)-5-methyl-7-(3-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 733032
cyclohexyl 7-(3-bromo-4,5-diethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135791898

Frequently Asked Questions

What is the IUPAC name of cyclohexyl (7R)-5-methyl-7-(3-nitrooxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of cyclohexyl (7R)-5-methyl-7-(3-nitrooxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 136798247) is cyclohexyl (7R)-5-methyl-7-(3-nitrooxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.
What is the SMILES notation for cyclohexyl (7R)-5-methyl-7-(3-nitrooxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for cyclohexyl (7R)-5-methyl-7-(3-nitrooxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CC1=C(C(=O)OC2CCCCC2)[C@@H](c2cccc(O[N+](=O)[O-])c2)n2ncnc2N1.
What is the InChIKey of cyclohexyl (7R)-5-methyl-7-(3-nitrooxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is ZOIULZOYQXWUPO-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H21N5O5/c1-12-16(18(25)28-14-7-3-2-4-8-14)17(23-19(22-12)20-11-21-23)13-6-5-9-15(10-13)29-24(26)27/h5-6,9-11,14,17H,2-4,7-8H2,1H3,(H,20,21,22)/t17-/m1/s1.
What are the key properties of cyclohexyl (7R)-5-methyl-7-(3-nitrooxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
cyclohexyl (7R)-5-methyl-7-(3-nitrooxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 399.41 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl (7R)-5-methyl-7-(3-nitrooxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 136798247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).