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

C23H18N6O3S — CID 135709603

IUPAC5-methyl-2-(3-nitrophenyl)-N-phenyl-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCC1=C(C(=O)Nc2ccccc2)C(c2cccs2)n2nc(-c3cccc([N+](=O)[O-])c3)nc2N1
InChIInChI=1S/C23H18N6O3S/c1-14-19(22(30)25-16-8-3-2-4-9-16)20(18-11-6-12-33-18)28-23(24-14)26-21(27-28)15-7-5-10-17(13-15)29(31)32/h2-13,20H,1H3,(H,25,30)(H,24,26,27)
InChIKeyYSBZRHRWQNXHOT-UHFFFAOYSA-N
MW458.50 g/mol
LogP4.84
Rot. Bonds5

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

5-methyl-2-(3-nitrophenyl)-N-phenyl-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135709603) has the molecular formula C23H18N6O3S and a molecular weight of 458.50 g/mol. Its IUPAC name is 5-methyl-2-(3-nitrophenyl)-N-phenyl-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name5-methyl-2-(3-nitrophenyl)-N-phenyl-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID135709603
Molecular FormulaC23H18N6O3S
Molecular Weight458.50 g/mol
Exact Mass458.12
IUPAC Name5-methyl-2-(3-nitrophenyl)-N-phenyl-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCC1=C(C(=O)Nc2ccccc2)C(c2cccs2)n2nc(-c3cccc([N+](=O)[O-])c3)nc2N1
InChIInChI=1S/C23H18N6O3S/c1-14-19(22(30)25-16-8-3-2-4-9-16)20(18-11-6-12-33-18)28-23(24-14)26-21(27-28)15-7-5-10-17(13-15)29(31)32/h2-13,20H,1H3,(H,25,30)(H,24,26,27)
InChIKeyYSBZRHRWQNXHOT-UHFFFAOYSA-N
XLogP4.84
TPSA114.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.50
LogP ≤ 54.84
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

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
2-(4-methoxyphenyl)-5-methyl-N-phenyl-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135553706
7-(2-ethoxyphenyl)-5-methyl-2-(3-nitrophenyl)-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135670460
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
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
(7R)-2-(3-methoxyphenyl)-5-methyl-N-pyridin-3-yl-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135890375
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-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-ethoxy-4-phenylmethoxyphenyl)-5-methyl-2-(3-nitrophenyl)-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135551367
N-(2-methoxyphenyl)-5-methyl-2-(3-methylphenyl)-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135840555
(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

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-(3-nitrophenyl)-N-phenyl-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of 5-methyl-2-(3-nitrophenyl)-N-phenyl-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135709603) is 5-methyl-2-(3-nitrophenyl)-N-phenyl-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for 5-methyl-2-(3-nitrophenyl)-N-phenyl-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for 5-methyl-2-(3-nitrophenyl)-N-phenyl-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CC1=C(C(=O)Nc2ccccc2)C(c2cccs2)n2nc(-c3cccc([N+](=O)[O-])c3)nc2N1.
What is the InChIKey of 5-methyl-2-(3-nitrophenyl)-N-phenyl-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is YSBZRHRWQNXHOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N6O3S/c1-14-19(22(30)25-16-8-3-2-4-9-16)20(18-11-6-12-33-18)28-23(24-14)26-21(27-28)15-7-5-10-17(13-15)29(31)32/h2-13,20H,1H3,(H,25,30)(H,24,26,27).
What are the key properties of 5-methyl-2-(3-nitrophenyl)-N-phenyl-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
5-methyl-2-(3-nitrophenyl)-N-phenyl-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 458.50 g/mol, XLogP of 4.84, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-(3-nitrophenyl)-N-phenyl-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135709603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).