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

C25H21N7O3 — CID 135721935

IUPAC5-methyl-2-(2-methylphenyl)-7-(4-nitrophenyl)-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCC1=C(C(=O)Nc2cccnc2)C(c2ccc([N+](=O)[O-])cc2)n2nc(-c3ccccc3C)nc2N1
InChIInChI=1S/C25H21N7O3/c1-15-6-3-4-8-20(15)23-29-25-27-16(2)21(24(33)28-18-7-5-13-26-14-18)22(31(25)30-23)17-9-11-19(12-10-17)32(34)35/h3-14,22H,1-2H3,(H,28,33)(H,27,29,30)
InChIKeyLAIJIVMBOVPYDN-UHFFFAOYSA-N
MW467.49 g/mol
LogP4.48
Rot. Bonds5

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

5-methyl-2-(2-methylphenyl)-7-(4-nitrophenyl)-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135721935) has the molecular formula C25H21N7O3 and a molecular weight of 467.49 g/mol. Its IUPAC name is 5-methyl-2-(2-methylphenyl)-7-(4-nitrophenyl)-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name5-methyl-2-(2-methylphenyl)-7-(4-nitrophenyl)-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID135721935
Molecular FormulaC25H21N7O3
Molecular Weight467.49 g/mol
Exact Mass467.17
IUPAC Name5-methyl-2-(2-methylphenyl)-7-(4-nitrophenyl)-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCC1=C(C(=O)Nc2cccnc2)C(c2ccc([N+](=O)[O-])cc2)n2nc(-c3ccccc3C)nc2N1
InChIInChI=1S/C25H21N7O3/c1-15-6-3-4-8-20(15)23-29-25-27-16(2)21(24(33)28-18-7-5-13-26-14-18)22(31(25)30-23)17-9-11-19(12-10-17)32(34)35/h3-14,22H,1-2H3,(H,28,33)(H,27,29,30)
InChIKeyLAIJIVMBOVPYDN-UHFFFAOYSA-N
XLogP4.48
TPSA127.87 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.49
LogP ≤ 54.48
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

7-(4-bromophenyl)-5-methyl-2-(2-methylphenyl)-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135591991
2-(4-chlorophenyl)-5-methyl-7-(4-nitrophenyl)-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 4175331
2-(3,4-dimethoxyphenyl)-5-methyl-7-(4-nitrophenyl)-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135618752
5-methyl-2-(3-nitrophenyl)-N-pyridin-3-yl-7-pyridin-4-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135823338
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-(2-methoxyphenyl)-5-methyl-2-(4-nitrophenyl)-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135610412
(7R)-2-(2-methoxyphenyl)-5-methyl-7-phenyl-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136755077
5-methyl-2-(4-nitrophenyl)-N,7-diphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135551339
7-(4-cyanophenyl)-5-methyl-2-(2-methylphenyl)-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135676780
2-(4-chlorophenyl)-5-methyl-7-(4-nitrophenyl)-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 3580234
(7S)-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-7-(4-nitrophenyl)-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136719782

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-(2-methylphenyl)-7-(4-nitrophenyl)-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of 5-methyl-2-(2-methylphenyl)-7-(4-nitrophenyl)-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135721935) is 5-methyl-2-(2-methylphenyl)-7-(4-nitrophenyl)-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for 5-methyl-2-(2-methylphenyl)-7-(4-nitrophenyl)-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for 5-methyl-2-(2-methylphenyl)-7-(4-nitrophenyl)-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CC1=C(C(=O)Nc2cccnc2)C(c2ccc([N+](=O)[O-])cc2)n2nc(-c3ccccc3C)nc2N1.
What is the InChIKey of 5-methyl-2-(2-methylphenyl)-7-(4-nitrophenyl)-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is LAIJIVMBOVPYDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N7O3/c1-15-6-3-4-8-20(15)23-29-25-27-16(2)21(24(33)28-18-7-5-13-26-14-18)22(31(25)30-23)17-9-11-19(12-10-17)32(34)35/h3-14,22H,1-2H3,(H,28,33)(H,27,29,30).
What are the key properties of 5-methyl-2-(2-methylphenyl)-7-(4-nitrophenyl)-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
5-methyl-2-(2-methylphenyl)-7-(4-nitrophenyl)-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 467.49 g/mol, XLogP of 4.48, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-(2-methylphenyl)-7-(4-nitrophenyl)-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135721935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).