[(5S,7R)-5-methyl-7-(3-nitrophenyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]hydrazine

C12H15N7O2 — CID 135911863

IUPAC[(5S,7R)-5-methyl-7-(3-nitrophenyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]hydrazine
SMILESC[C@]1(NN)C[C@H](c2cccc([N+](=O)[O-])c2)n2ncnc2N1
InChIInChI=1S/C12H15N7O2/c1-12(17-13)6-10(18-11(16-12)14-7-15-18)8-3-2-4-9(5-8)19(20)21/h2-5,7,10,17H,6,13H2,1H3,(H,14,15,16)/t10-,12+/m1/s1
InChIKeyDBWHRJNJYISXLF-PWSUYJOCSA-N
MW289.30 g/mol
LogP0.77
Rot. Bonds3

About [(5S,7R)-5-methyl-7-(3-nitrophenyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]hydrazine

[(5S,7R)-5-methyl-7-(3-nitrophenyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]hydrazine (PubChem CID 135911863) has the molecular formula C12H15N7O2 and a molecular weight of 289.30 g/mol. Its IUPAC name is [(5S,7R)-5-methyl-7-(3-nitrophenyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]hydrazine.

Molecular Properties

Compound Name[(5S,7R)-5-methyl-7-(3-nitrophenyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]hydrazine
PubChem CID135911863
Molecular FormulaC12H15N7O2
Molecular Weight289.30 g/mol
Exact Mass289.13
IUPAC Name[(5S,7R)-5-methyl-7-(3-nitrophenyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]hydrazine
SMILESC[C@]1(NN)C[C@H](c2cccc([N+](=O)[O-])c2)n2ncnc2N1
InChIInChI=1S/C12H15N7O2/c1-12(17-13)6-10(18-11(16-12)14-7-15-18)8-3-2-4-9(5-8)19(20)21/h2-5,7,10,17H,6,13H2,1H3,(H,14,15,16)/t10-,12+/m1/s1
InChIKeyDBWHRJNJYISXLF-PWSUYJOCSA-N
XLogP0.77
TPSA123.93 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.30
LogP ≤ 50.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', '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

(5R,7S)-5-(3,4-dimethylphenyl)-7-(3-nitrophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 136668194
(5R,7R)-7-(3-nitrophenyl)-5-(4-propan-2-ylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 136668124
(7R)-5-methyl-7-(3-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 696209
ethyl 5-methyl-7-(3-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 2790846
5-(3-methoxyphenyl)-7-(3-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 3880124
7-[2-(difluoromethoxy)phenyl]-5-(3-nitrophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 4175246
N-(4-methoxyphenyl)-5-methyl-7-(3-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 2942619
ethyl 4-[[5-methyl-7-(3-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl]amino]benzoate
CID 2943137
propan-2-yl (7S)-5-methyl-7-(3-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 733032
(7R)-7-(4-nitrophenyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
CID 137045183
(6R,9R)-9-(3-nitrophenyl)-6-thiophen-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135913385
(7S)-N-(3-nitrophenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide
CID 135554753

Frequently Asked Questions

What is the IUPAC name of [(5S,7R)-5-methyl-7-(3-nitrophenyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]hydrazine?
The IUPAC name of [(5S,7R)-5-methyl-7-(3-nitrophenyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]hydrazine (CID 135911863) is [(5S,7R)-5-methyl-7-(3-nitrophenyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]hydrazine.
What is the SMILES notation for [(5S,7R)-5-methyl-7-(3-nitrophenyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]hydrazine?
The canonical SMILES for [(5S,7R)-5-methyl-7-(3-nitrophenyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]hydrazine is C[C@]1(NN)C[C@H](c2cccc([N+](=O)[O-])c2)n2ncnc2N1.
What is the InChIKey of [(5S,7R)-5-methyl-7-(3-nitrophenyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]hydrazine?
The InChIKey is DBWHRJNJYISXLF-PWSUYJOCSA-N. The full InChI is InChI=1S/C12H15N7O2/c1-12(17-13)6-10(18-11(16-12)14-7-15-18)8-3-2-4-9(5-8)19(20)21/h2-5,7,10,17H,6,13H2,1H3,(H,14,15,16)/t10-,12+/m1/s1.
What are the key properties of [(5S,7R)-5-methyl-7-(3-nitrophenyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]hydrazine?
[(5S,7R)-5-methyl-7-(3-nitrophenyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]hydrazine has a molecular weight of 289.30 g/mol, XLogP of 0.77, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S,7R)-5-methyl-7-(3-nitrophenyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]hydrazine is sourced from PubChem (CID 135911863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).