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

C13H12N6O3 — CID 696209

IUPAC(7R)-5-methyl-7-(3-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCC1=C(C(N)=O)[C@@H](c2cccc([N+](=O)[O-])c2)n2ncnc2N1
InChIInChI=1S/C13H12N6O3/c1-7-10(12(14)20)11(18-13(17-7)15-6-16-18)8-3-2-4-9(5-8)19(21)22/h2-6,11H,1H3,(H2,14,20)(H,15,16,17)/t11-/m1/s1
InChIKeyFDSLHFPQUWAZTQ-LLVKDONJSA-N
MW300.28 g/mol
LogP0.96
Rot. Bonds3

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

(7R)-5-methyl-7-(3-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 696209) has the molecular formula C13H12N6O3 and a molecular weight of 300.28 g/mol. Its IUPAC name is (7R)-5-methyl-7-(3-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name(7R)-5-methyl-7-(3-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID696209
Molecular FormulaC13H12N6O3
Molecular Weight300.28 g/mol
Exact Mass300.10
IUPAC Name(7R)-5-methyl-7-(3-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCC1=C(C(N)=O)[C@@H](c2cccc([N+](=O)[O-])c2)n2ncnc2N1
InChIInChI=1S/C13H12N6O3/c1-7-10(12(14)20)11(18-13(17-7)15-6-16-18)8-3-2-4-9(5-8)19(21)22/h2-6,11H,1H3,(H2,14,20)(H,15,16,17)/t11-/m1/s1
InChIKeyFDSLHFPQUWAZTQ-LLVKDONJSA-N
XLogP0.96
TPSA128.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.28
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 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
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
(7S)-7-(3-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 1178799
2-(4-tert-butylphenyl)-5-methyl-7-(3-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135840870
5-methyl-7-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135656891
(7S)-5-methyl-7-pyridin-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 696252
(7S)-5-methyl-7-[4-(trifluoromethyl)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135777712
5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylic acid
CID 135646452
prop-2-enyl (7S)-5-methyl-7-(4-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 136690553
(7S)-5-methyl-N-(2-methylphenyl)-7-(4-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135618900

Frequently Asked Questions

What is the IUPAC name of (7R)-5-methyl-7-(3-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of (7R)-5-methyl-7-(3-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 696209) is (7R)-5-methyl-7-(3-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for (7R)-5-methyl-7-(3-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for (7R)-5-methyl-7-(3-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CC1=C(C(N)=O)[C@@H](c2cccc([N+](=O)[O-])c2)n2ncnc2N1.
What is the InChIKey of (7R)-5-methyl-7-(3-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is FDSLHFPQUWAZTQ-LLVKDONJSA-N. The full InChI is InChI=1S/C13H12N6O3/c1-7-10(12(14)20)11(18-13(17-7)15-6-16-18)8-3-2-4-9(5-8)19(21)22/h2-6,11H,1H3,(H2,14,20)(H,15,16,17)/t11-/m1/s1.
What are the key properties of (7R)-5-methyl-7-(3-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
(7R)-5-methyl-7-(3-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 300.28 g/mol, XLogP of 0.96, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-5-methyl-7-(3-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 696209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).