(7S)-N-(3-nitrophenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide

C12H10N6O4 — CID 135554753

IUPAC(7S)-N-(3-nitrophenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide
SMILESO=C1C[C@@H](C(=O)Nc2cccc([N+](=O)[O-])c2)n2ncnc2N1
InChIInChI=1S/C12H10N6O4/c19-10-5-9(17-12(16-10)13-6-14-17)11(20)15-7-2-1-3-8(4-7)18(21)22/h1-4,6,9H,5H2,(H,15,20)(H,13,14,16,19)/t9-/m0/s1
InChIKeyDHHWXMPXUJKXSH-VIFPVBQESA-N
MW302.25 g/mol
LogP0.71
Rot. Bonds3

About (7S)-N-(3-nitrophenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide

(7S)-N-(3-nitrophenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide (PubChem CID 135554753) has the molecular formula C12H10N6O4 and a molecular weight of 302.25 g/mol. Its IUPAC name is (7S)-N-(3-nitrophenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide.

Molecular Properties

Compound Name(7S)-N-(3-nitrophenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide
PubChem CID135554753
Molecular FormulaC12H10N6O4
Molecular Weight302.25 g/mol
Exact Mass302.08
IUPAC Name(7S)-N-(3-nitrophenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide
SMILESO=C1C[C@@H](C(=O)Nc2cccc([N+](=O)[O-])c2)n2ncnc2N1
InChIInChI=1S/C12H10N6O4/c19-10-5-9(17-12(16-10)13-6-14-17)11(20)15-7-2-1-3-8(4-7)18(21)22/h1-4,6,9H,5H2,(H,15,20)(H,13,14,16,19)/t9-/m0/s1
InChIKeyDHHWXMPXUJKXSH-VIFPVBQESA-N
XLogP0.71
TPSA132.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.25
LogP ≤ 50.71
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

N-naphthalen-2-yl-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide
CID 135786455
(7R)-5-oxo-N-[3-(trifluoromethoxy)phenyl]-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide
CID 135601549
N-(4-acetamidophenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide
CID 3160703
(7S)-N-(3,5-dichlorophenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide
CID 135772020
N-(3-chloro-4-methylphenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide
CID 3160981
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide
CID 2980428
(7R)-2-methyl-N-(4-nitrophenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide
CID 135772343
(7R)-N-(2-ethoxyphenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide
CID 135554889
(7R)-7-(4-nitrophenyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
CID 137045183
(4S)-2-morpholin-4-yl-N-(3-nitrophenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-4-carboxamide
CID 27518767
2-methyl-N-(4-methyl-3-nitrophenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide
CID 4907868
4-amino-N-(3-nitrophenyl)-7-oxo-2-pyrrolidin-1-yl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-5-carboxamide
CID 17036199

Frequently Asked Questions

What is the IUPAC name of (7S)-N-(3-nitrophenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide?
The IUPAC name of (7S)-N-(3-nitrophenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide (CID 135554753) is (7S)-N-(3-nitrophenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide.
What is the SMILES notation for (7S)-N-(3-nitrophenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide?
The canonical SMILES for (7S)-N-(3-nitrophenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide is O=C1C[C@@H](C(=O)Nc2cccc([N+](=O)[O-])c2)n2ncnc2N1.
What is the InChIKey of (7S)-N-(3-nitrophenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide?
The InChIKey is DHHWXMPXUJKXSH-VIFPVBQESA-N. The full InChI is InChI=1S/C12H10N6O4/c19-10-5-9(17-12(16-10)13-6-14-17)11(20)15-7-2-1-3-8(4-7)18(21)22/h1-4,6,9H,5H2,(H,15,20)(H,13,14,16,19)/t9-/m0/s1.
What are the key properties of (7S)-N-(3-nitrophenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide?
(7S)-N-(3-nitrophenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide has a molecular weight of 302.25 g/mol, XLogP of 0.71, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-N-(3-nitrophenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide is sourced from PubChem (CID 135554753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).