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

C19H14Cl2N6O3 — CID 135723287

IUPAC7-(2,3-dichlorophenyl)-5-methyl-2-(3-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCC1=C(C(N)=O)C(c2cccc(Cl)c2Cl)n2nc(-c3cccc([N+](=O)[O-])c3)nc2N1
InChIInChI=1S/C19H14Cl2N6O3/c1-9-14(17(22)28)16(12-6-3-7-13(20)15(12)21)26-19(23-9)24-18(25-26)10-4-2-5-11(8-10)27(29)30/h2-8,16H,1H3,(H2,22,28)(H,23,24,25)
InChIKeyRCJQKXQJBDXGCL-UHFFFAOYSA-N
MW445.27 g/mol
LogP3.93
Rot. Bonds4

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

7-(2,3-dichlorophenyl)-5-methyl-2-(3-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135723287) has the molecular formula C19H14Cl2N6O3 and a molecular weight of 445.27 g/mol. Its IUPAC name is 7-(2,3-dichlorophenyl)-5-methyl-2-(3-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name7-(2,3-dichlorophenyl)-5-methyl-2-(3-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID135723287
Molecular FormulaC19H14Cl2N6O3
Molecular Weight445.27 g/mol
Exact Mass444.05
IUPAC Name7-(2,3-dichlorophenyl)-5-methyl-2-(3-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCC1=C(C(N)=O)C(c2cccc(Cl)c2Cl)n2nc(-c3cccc([N+](=O)[O-])c3)nc2N1
InChIInChI=1S/C19H14Cl2N6O3/c1-9-14(17(22)28)16(12-6-3-7-13(20)15(12)21)26-19(23-9)24-18(25-26)10-4-2-5-11(8-10)27(29)30/h2-8,16H,1H3,(H2,22,28)(H,23,24,25)
InChIKeyRCJQKXQJBDXGCL-UHFFFAOYSA-N
XLogP3.93
TPSA128.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.27
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135832316
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-(2,3-dichlorophenyl)-5-methyl-2-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135625708
(7R)-2-(3-chlorophenyl)-7-(2-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135744413
(7S)-7-(2-chlorophenyl)-2-(4-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 1181531
2-(4-tert-butylphenyl)-5-methyl-7-(3-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135840870
7-(2-chlorophenyl)-2-(3,4-dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135736872
(7S)-7-(2-chlorophenyl)-2-(3,4-dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136711295
(7R)-7-(2-chlorophenyl)-2-(4-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 1181608
(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
(7S)-2-(3-chlorophenyl)-5-methyl-7-(2,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136711280

Frequently Asked Questions

What is the IUPAC name of 7-(2,3-dichlorophenyl)-5-methyl-2-(3-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of 7-(2,3-dichlorophenyl)-5-methyl-2-(3-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135723287) is 7-(2,3-dichlorophenyl)-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-(2,3-dichlorophenyl)-5-methyl-2-(3-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for 7-(2,3-dichlorophenyl)-5-methyl-2-(3-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CC1=C(C(N)=O)C(c2cccc(Cl)c2Cl)n2nc(-c3cccc([N+](=O)[O-])c3)nc2N1.
What is the InChIKey of 7-(2,3-dichlorophenyl)-5-methyl-2-(3-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is RCJQKXQJBDXGCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14Cl2N6O3/c1-9-14(17(22)28)16(12-6-3-7-13(20)15(12)21)26-19(23-9)24-18(25-26)10-4-2-5-11(8-10)27(29)30/h2-8,16H,1H3,(H2,22,28)(H,23,24,25).
What are the key properties of 7-(2,3-dichlorophenyl)-5-methyl-2-(3-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
7-(2,3-dichlorophenyl)-5-methyl-2-(3-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 445.27 g/mol, XLogP of 3.93, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,3-dichlorophenyl)-5-methyl-2-(3-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135723287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).