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

C24H18ClN7O3 — CID 4175331

IUPAC2-(4-chlorophenyl)-5-methyl-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(-c3ccc(Cl)cc3)nc2N1
InChIInChI=1S/C24H18ClN7O3/c1-14-20(23(33)28-18-3-2-12-26-13-18)21(15-6-10-19(11-7-15)32(34)35)31-24(27-14)29-22(30-31)16-4-8-17(25)9-5-16/h2-13,21H,1H3,(H,28,33)(H,27,29,30)
InChIKeyAAUURVBRHHBKGE-UHFFFAOYSA-N
MW487.91 g/mol
LogP4.83
Rot. Bonds5

About 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

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 (PubChem CID 4175331) has the molecular formula C24H18ClN7O3 and a molecular weight of 487.91 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(4-chlorophenyl)-5-methyl-7-(4-nitrophenyl)-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID4175331
Molecular FormulaC24H18ClN7O3
Molecular Weight487.91 g/mol
Exact Mass487.12
IUPAC Name2-(4-chlorophenyl)-5-methyl-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(-c3ccc(Cl)cc3)nc2N1
InChIInChI=1S/C24H18ClN7O3/c1-14-20(23(33)28-18-3-2-12-26-13-18)21(15-6-10-19(11-7-15)32(34)35)31-24(27-14)29-22(30-31)16-4-8-17(25)9-5-16/h2-13,21H,1H3,(H,28,33)(H,27,29,30)
InChIKeyAAUURVBRHHBKGE-UHFFFAOYSA-N
XLogP4.83
TPSA127.87 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.91
LogP ≤ 54.83
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-(4-nitrophenyl)-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 3580234
7-(4-chlorophenyl)-2-(4-fluorophenyl)-5-methyl-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135548894
2-(4-chlorophenyl)-7-(4-hydroxyphenyl)-5-methyl-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135843183
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-(2-methylphenyl)-7-(4-nitrophenyl)-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135721935
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
2,7-bis(4-fluorophenyl)-5-methyl-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135575348
5-methyl-2-(4-nitrophenyl)-N,7-diphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135551339
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
5-methyl-2-(4-methylphenyl)-7-phenyl-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135709910

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1=C(C(=O)Nc2cccnc2)C(c2ccc([N+](=O)[O-])cc2)n2nc(-c3ccc(Cl)cc3)nc2N1.
What is the InChIKey of 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?
The InChIKey is AAUURVBRHHBKGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClN7O3/c1-14-20(23(33)28-18-3-2-12-26-13-18)21(15-6-10-19(11-7-15)32(34)35)31-24(27-14)29-22(30-31)16-4-8-17(25)9-5-16/h2-13,21H,1H3,(H,28,33)(H,27,29,30).
What are the key properties of 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?
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 has a molecular weight of 487.91 g/mol, XLogP of 4.83, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 4175331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).