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

C18H15N5O3 — CID 4298585

IUPAC5-(4-methoxyphenyl)-7-(4-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCOc1ccc(C2=CC(c3ccc([N+](=O)[O-])cc3)n3ncnc3N2)cc1
InChIInChI=1S/C18H15N5O3/c1-26-15-8-4-12(5-9-15)16-10-17(22-18(21-16)19-11-20-22)13-2-6-14(7-3-13)23(24)25/h2-11,17H,1H3,(H,19,20,21)
InChIKeyJSRIOCHKIFDDSL-UHFFFAOYSA-N
MW349.35 g/mol
LogP3.25
Rot. Bonds4

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

5-(4-methoxyphenyl)-7-(4-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 4298585) has the molecular formula C18H15N5O3 and a molecular weight of 349.35 g/mol. Its IUPAC name is 5-(4-methoxyphenyl)-7-(4-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name5-(4-methoxyphenyl)-7-(4-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID4298585
Molecular FormulaC18H15N5O3
Molecular Weight349.35 g/mol
Exact Mass349.12
IUPAC Name5-(4-methoxyphenyl)-7-(4-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCOc1ccc(C2=CC(c3ccc([N+](=O)[O-])cc3)n3ncnc3N2)cc1
InChIInChI=1S/C18H15N5O3/c1-26-15-8-4-12(5-9-15)16-10-17(22-18(21-16)19-11-20-22)13-2-6-14(7-3-13)23(24)25/h2-11,17H,1H3,(H,19,20,21)
InChIKeyJSRIOCHKIFDDSL-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

5-(4-methoxyphenyl)-7-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 3382403
(7S)-5-(4-bromophenyl)-7-(4-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 1494660
(7R)-5-(4-bromophenyl)-7-(4-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 1494659
5-(3-methoxyphenyl)-7-(4-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 3761227
5-(3-methoxyphenyl)-7-(3-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 3880124
(7S)-7-(3-methoxyphenyl)-5-(4-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 951030
(7R)-7-(4-methoxyphenyl)-5-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 136882612
(7S)-7-(4-methoxyphenyl)-5-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 136882611
7-(4-nitrophenyl)-5-[3-(trifluoromethyl)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 162537935
7-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 3774100
(7S)-7-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 677365
(7R)-5,7-bis[4-(difluoromethoxy)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 137052674

Frequently Asked Questions

What is the IUPAC name of 5-(4-methoxyphenyl)-7-(4-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 5-(4-methoxyphenyl)-7-(4-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine (CID 4298585) is 5-(4-methoxyphenyl)-7-(4-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 5-(4-methoxyphenyl)-7-(4-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 5-(4-methoxyphenyl)-7-(4-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine is COc1ccc(C2=CC(c3ccc([N+](=O)[O-])cc3)n3ncnc3N2)cc1.
What is the InChIKey of 5-(4-methoxyphenyl)-7-(4-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is JSRIOCHKIFDDSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N5O3/c1-26-15-8-4-12(5-9-15)16-10-17(22-18(21-16)19-11-20-22)13-2-6-14(7-3-13)23(24)25/h2-11,17H,1H3,(H,19,20,21).
What are the key properties of 5-(4-methoxyphenyl)-7-(4-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
5-(4-methoxyphenyl)-7-(4-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-(4-methoxyphenyl)-7-(4-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 4298585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).