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

C24H19N7O3 — CID 135698051

IUPAC5-methyl-7-(3-nitrophenyl)-2-phenyl-N-pyridin-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCC1=C(C(=O)Nc2ccccn2)C(c2cccc([N+](=O)[O-])c2)n2nc(-c3ccccc3)nc2N1
InChIInChI=1S/C24H19N7O3/c1-15-20(23(32)27-19-12-5-6-13-25-19)21(17-10-7-11-18(14-17)31(33)34)30-24(26-15)28-22(29-30)16-8-3-2-4-9-16/h2-14,21H,1H3,(H,25,27,32)(H,26,28,29)
InChIKeyHYQSXHLAQCCGHD-UHFFFAOYSA-N
MW453.46 g/mol
LogP4.18
Rot. Bonds5

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

5-methyl-7-(3-nitrophenyl)-2-phenyl-N-pyridin-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135698051) has the molecular formula C24H19N7O3 and a molecular weight of 453.46 g/mol. Its IUPAC name is 5-methyl-7-(3-nitrophenyl)-2-phenyl-N-pyridin-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name5-methyl-7-(3-nitrophenyl)-2-phenyl-N-pyridin-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID135698051
Molecular FormulaC24H19N7O3
Molecular Weight453.46 g/mol
Exact Mass453.15
IUPAC Name5-methyl-7-(3-nitrophenyl)-2-phenyl-N-pyridin-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCC1=C(C(=O)Nc2ccccn2)C(c2cccc([N+](=O)[O-])c2)n2nc(-c3ccccc3)nc2N1
InChIInChI=1S/C24H19N7O3/c1-15-20(23(32)27-19-12-5-6-13-25-19)21(17-10-7-11-18(14-17)31(33)34)30-24(26-15)28-22(29-30)16-8-3-2-4-9-16/h2-14,21H,1H3,(H,25,27,32)(H,26,28,29)
InChIKeyHYQSXHLAQCCGHD-UHFFFAOYSA-N
XLogP4.18
TPSA127.87 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.46
LogP ≤ 54.18
H-Bond Donors ≤ 52
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

2-(4-chlorophenyl)-5-methyl-7-(3-nitrophenyl)-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 3451144
5-methyl-7-(3-nitrophenyl)-2-phenyl-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 3576555
(7S)-5-methyl-7-(3-nitrophenyl)-2-phenyl-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135912739
7-(3,4-dichlorophenyl)-5-methyl-2-phenyl-N-pyridin-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135838937
5-methyl-2-(3-nitrophenyl)-7-(4-nitrophenyl)-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135600851
5-methyl-N-pyridin-2-yl-2,7-dipyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135765651
N-(2-methoxyphenyl)-5-methyl-2-(3-methylphenyl)-7-(3-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135676870
5-methyl-2-(4-nitrophenyl)-N,7-diphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135551339
2-(3-methoxyphenyl)-5-methyl-7-(3-nitrophenyl)-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135592202
(7S)-2-(2-chlorophenyl)-5-methyl-7-(3-nitrophenyl)-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 1181662
7-(2-chlorophenyl)-5-methyl-2-phenyl-N-pyridin-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135813536
2-(3,4-dimethoxyphenyl)-N-(2-methoxyphenyl)-5-methyl-7-(3-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135841013

Frequently Asked Questions

What is the IUPAC name of 5-methyl-7-(3-nitrophenyl)-2-phenyl-N-pyridin-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of 5-methyl-7-(3-nitrophenyl)-2-phenyl-N-pyridin-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135698051) is 5-methyl-7-(3-nitrophenyl)-2-phenyl-N-pyridin-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for 5-methyl-7-(3-nitrophenyl)-2-phenyl-N-pyridin-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for 5-methyl-7-(3-nitrophenyl)-2-phenyl-N-pyridin-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CC1=C(C(=O)Nc2ccccn2)C(c2cccc([N+](=O)[O-])c2)n2nc(-c3ccccc3)nc2N1.
What is the InChIKey of 5-methyl-7-(3-nitrophenyl)-2-phenyl-N-pyridin-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is HYQSXHLAQCCGHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N7O3/c1-15-20(23(32)27-19-12-5-6-13-25-19)21(17-10-7-11-18(14-17)31(33)34)30-24(26-15)28-22(29-30)16-8-3-2-4-9-16/h2-14,21H,1H3,(H,25,27,32)(H,26,28,29).
What are the key properties of 5-methyl-7-(3-nitrophenyl)-2-phenyl-N-pyridin-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
5-methyl-7-(3-nitrophenyl)-2-phenyl-N-pyridin-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 453.46 g/mol, XLogP of 4.18, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-7-(3-nitrophenyl)-2-phenyl-N-pyridin-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135698051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).