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

C21H20N6O4 — CID 135832316

IUPAC7-(2-ethoxyphenyl)-5-methyl-2-(3-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCCOc1ccccc1C1C(C(N)=O)=C(C)Nc2nc(-c3cccc([N+](=O)[O-])c3)nn21
InChIInChI=1S/C21H20N6O4/c1-3-31-16-10-5-4-9-15(16)18-17(19(22)28)12(2)23-21-24-20(25-26(18)21)13-7-6-8-14(11-13)27(29)30/h4-11,18H,3H2,1-2H3,(H2,22,28)(H,23,24,25)
InChIKeyDCQVCYVSNKZVLB-UHFFFAOYSA-N
MW420.43 g/mol
LogP3.03
Rot. Bonds6

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

7-(2-ethoxyphenyl)-5-methyl-2-(3-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135832316) has the molecular formula C21H20N6O4 and a molecular weight of 420.43 g/mol. Its IUPAC name is 7-(2-ethoxyphenyl)-5-methyl-2-(3-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name7-(2-ethoxyphenyl)-5-methyl-2-(3-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID135832316
Molecular FormulaC21H20N6O4
Molecular Weight420.43 g/mol
Exact Mass420.15
IUPAC Name7-(2-ethoxyphenyl)-5-methyl-2-(3-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCCOc1ccccc1C1C(C(N)=O)=C(C)Nc2nc(-c3cccc([N+](=O)[O-])c3)nn21
InChIInChI=1S/C21H20N6O4/c1-3-31-16-10-5-4-9-15(16)18-17(19(22)28)12(2)23-21-24-20(25-26(18)21)13-7-6-8-14(11-13)27(29)30/h4-11,18H,3H2,1-2H3,(H2,22,28)(H,23,24,25)
InChIKeyDCQVCYVSNKZVLB-UHFFFAOYSA-N
XLogP3.03
TPSA138.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.43
LogP ≤ 53.03
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-(2-ethoxyphenyl)-5-methyl-2-(3-nitrophenyl)-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135670460
7-(2-ethoxyphenyl)-2-(3-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135739966
(7S)-2-(3,4-dimethoxyphenyl)-7-(2-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136803106
7-(2,3-dichlorophenyl)-5-methyl-2-(3-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135723287
(7S)-7-(2-ethoxyphenyl)-5-methyl-2-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135877511
7-(2-ethoxyphenyl)-5-methyl-2-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135685856
5-methyl-2-(3-nitrophenyl)-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135709943
7-(2-ethoxyphenyl)-N-(2-methoxyphenyl)-5-methyl-2-(4-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135709926
methyl (7R)-7-(2-ethoxyphenyl)-5-methyl-2-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 1192274
(7S)-2-(3-chlorophenyl)-7-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136711278
7-(2,4-dimethoxyphenyl)-5-methyl-2-(4-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135600775
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

Frequently Asked Questions

What is the IUPAC name of 7-(2-ethoxyphenyl)-5-methyl-2-(3-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of 7-(2-ethoxyphenyl)-5-methyl-2-(3-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135832316) is 7-(2-ethoxyphenyl)-5-methyl-2-(3-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for 7-(2-ethoxyphenyl)-5-methyl-2-(3-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for 7-(2-ethoxyphenyl)-5-methyl-2-(3-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CCOc1ccccc1C1C(C(N)=O)=C(C)Nc2nc(-c3cccc([N+](=O)[O-])c3)nn21.
What is the InChIKey of 7-(2-ethoxyphenyl)-5-methyl-2-(3-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is DCQVCYVSNKZVLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O4/c1-3-31-16-10-5-4-9-15(16)18-17(19(22)28)12(2)23-21-24-20(25-26(18)21)13-7-6-8-14(11-13)27(29)30/h4-11,18H,3H2,1-2H3,(H2,22,28)(H,23,24,25).
What are the key properties of 7-(2-ethoxyphenyl)-5-methyl-2-(3-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
7-(2-ethoxyphenyl)-5-methyl-2-(3-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 420.43 g/mol, XLogP of 3.03, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-ethoxyphenyl)-5-methyl-2-(3-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135832316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).