5-(3-methoxyphenyl)-7-(3-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine

C18H15N5O3 — CID 3880124

IUPAC5-(3-methoxyphenyl)-7-(3-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCOc1cccc(C2=CC(c3cccc([N+](=O)[O-])c3)n3ncnc3N2)c1
InChIInChI=1S/C18H15N5O3/c1-26-15-7-3-4-12(9-15)16-10-17(22-18(21-16)19-11-20-22)13-5-2-6-14(8-13)23(24)25/h2-11,17H,1H3,(H,19,20,21)
InChIKeyVLLYGGXYEVNSFG-UHFFFAOYSA-N
MW349.35 g/mol
LogP3.25
Rot. Bonds4

About 5-(3-methoxyphenyl)-7-(3-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine

5-(3-methoxyphenyl)-7-(3-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 3880124) has the molecular formula C18H15N5O3 and a molecular weight of 349.35 g/mol. Its IUPAC name is 5-(3-methoxyphenyl)-7-(3-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name5-(3-methoxyphenyl)-7-(3-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID3880124
Molecular FormulaC18H15N5O3
Molecular Weight349.35 g/mol
Exact Mass349.12
IUPAC Name5-(3-methoxyphenyl)-7-(3-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCOc1cccc(C2=CC(c3cccc([N+](=O)[O-])c3)n3ncnc3N2)c1
InChIInChI=1S/C18H15N5O3/c1-26-15-7-3-4-12(9-15)16-10-17(22-18(21-16)19-11-20-22)13-5-2-6-14(8-13)23(24)25/h2-11,17H,1H3,(H,19,20,21)
InChIKeyVLLYGGXYEVNSFG-UHFFFAOYSA-N
XLogP3.25
TPSA95.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.35
LogP ≤ 53.25
H-Bond Donors ≤ 51
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

(7S)-5-(3-methoxyphenyl)-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 929836
7-(3-fluorophenyl)-5-(3-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 2968875
(7R)-7-(3-bromophenyl)-5-(3-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 2028072
5-(3-methoxyphenyl)-7-(4-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 3761227
(7S)-7-(3-methoxyphenyl)-5-(4-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 951030
7-(4-chlorophenyl)-5-(3-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 2949564
7-(3-methoxyphenyl)-5-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 5131308
5-(4-methoxyphenyl)-7-(4-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 4298585
7-(2,4-dimethoxyphenyl)-5-(3-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 5111382
(7S)-7-[4-(difluoromethoxy)phenyl]-5-(3-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 136879910
7-(2-methoxyphenyl)-5-(3-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 2950829
7-(4-nitrophenyl)-5-[3-(trifluoromethyl)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 162537935

Frequently Asked Questions

What is the IUPAC name of 5-(3-methoxyphenyl)-7-(3-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 5-(3-methoxyphenyl)-7-(3-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine (CID 3880124) is 5-(3-methoxyphenyl)-7-(3-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 5-(3-methoxyphenyl)-7-(3-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 5-(3-methoxyphenyl)-7-(3-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine is COc1cccc(C2=CC(c3cccc([N+](=O)[O-])c3)n3ncnc3N2)c1.
What is the InChIKey of 5-(3-methoxyphenyl)-7-(3-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is VLLYGGXYEVNSFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N5O3/c1-26-15-7-3-4-12(9-15)16-10-17(22-18(21-16)19-11-20-22)13-5-2-6-14(8-13)23(24)25/h2-11,17H,1H3,(H,19,20,21).
What are the key properties of 5-(3-methoxyphenyl)-7-(3-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
5-(3-methoxyphenyl)-7-(3-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 349.35 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methoxyphenyl)-7-(3-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 3880124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).