3-(3-nitrophenyl)-N-(7-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)prop-2-enamide

C20H14N6O3 — CID 1292557

IUPAC3-(3-nitrophenyl)-N-(7-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)prop-2-enamide
SMILESO=C(C=Cc1cccc([N+](=O)[O-])c1)Nc1nc2nccc(-c3ccccc3)n2n1
InChIInChI=1S/C20H14N6O3/c27-18(10-9-14-5-4-8-16(13-14)26(28)29)22-19-23-20-21-12-11-17(25(20)24-19)15-6-2-1-3-7-15/h1-13H,(H,22,24,27)
InChIKeyKRZAIZDAFMJBOK-UHFFFAOYSA-N
MW386.37 g/mol
LogP3.35
Rot. Bonds5

About 3-(3-nitrophenyl)-N-(7-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)prop-2-enamide

3-(3-nitrophenyl)-N-(7-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)prop-2-enamide (PubChem CID 1292557) has the molecular formula C20H14N6O3 and a molecular weight of 386.37 g/mol. Its IUPAC name is 3-(3-nitrophenyl)-N-(7-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)prop-2-enamide.

Molecular Properties

Compound Name3-(3-nitrophenyl)-N-(7-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)prop-2-enamide
PubChem CID1292557
Molecular FormulaC20H14N6O3
Molecular Weight386.37 g/mol
Exact Mass386.11
IUPAC Name3-(3-nitrophenyl)-N-(7-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)prop-2-enamide
SMILESO=C(C=Cc1cccc([N+](=O)[O-])c1)Nc1nc2nccc(-c3ccccc3)n2n1
InChIInChI=1S/C20H14N6O3/c27-18(10-9-14-5-4-8-16(13-14)26(28)29)22-19-23-20-21-12-11-17(25(20)24-19)15-6-2-1-3-7-15/h1-13H,(H,22,24,27)
InChIKeyKRZAIZDAFMJBOK-UHFFFAOYSA-N
XLogP3.35
TPSA115.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.37
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(3-nitrophenyl)-N-[6-[3-(3-nitrophenyl)prop-2-enoylamino]-2-pyridinyl]prop-2-enamide
CID 4992923
3-(3-nitrophenyl)-N-(5-phenyl-1,3,4-oxadiazol-2-yl)prop-2-enamide
CID 4569571
(E)-N-(4-anilinophenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 6266202
(E)-3-(3-nitrophenyl)-N-[4-(phenylcarbamoylamino)phenyl]prop-2-enamide
CID 18284824
(E)-3-(3-nitrophenyl)-N-(4-nitrophenyl)prop-2-enamide
CID 5374478
4-oxo-4-[(7-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)amino]butanoic acid
CID 707944
N-(5-iodo-2-pyridinyl)-3-(3-nitrophenyl)prop-2-enamide
CID 76873790
3-(3-nitrophenyl)-N-(pyridin-2-ylcarbamothioyl)prop-2-enamide
CID 885233
7-(3-nitrophenyl)-2-pyridin-4-yl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 66497839
3-(3-nitrophenyl)-N-(phenylcarbamothioyl)prop-2-enamide
CID 884662
(E)-3-(3-nitrophenyl)-N-(5-pyridin-2-yl-1,3,4-oxadiazol-2-yl)prop-2-enamide
CID 6072933
3-(3-nitrophenyl)-N-(4-phenyldiazenylphenyl)prop-2-enamide
CID 5200736

Frequently Asked Questions

What is the IUPAC name of 3-(3-nitrophenyl)-N-(7-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)prop-2-enamide?
The IUPAC name of 3-(3-nitrophenyl)-N-(7-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)prop-2-enamide (CID 1292557) is 3-(3-nitrophenyl)-N-(7-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)prop-2-enamide.
What is the SMILES notation for 3-(3-nitrophenyl)-N-(7-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)prop-2-enamide?
The canonical SMILES for 3-(3-nitrophenyl)-N-(7-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)prop-2-enamide is O=C(C=Cc1cccc([N+](=O)[O-])c1)Nc1nc2nccc(-c3ccccc3)n2n1.
What is the InChIKey of 3-(3-nitrophenyl)-N-(7-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)prop-2-enamide?
The InChIKey is KRZAIZDAFMJBOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N6O3/c27-18(10-9-14-5-4-8-16(13-14)26(28)29)22-19-23-20-21-12-11-17(25(20)24-19)15-6-2-1-3-7-15/h1-13H,(H,22,24,27).
What are the key properties of 3-(3-nitrophenyl)-N-(7-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)prop-2-enamide?
3-(3-nitrophenyl)-N-(7-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)prop-2-enamide has a molecular weight of 386.37 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-nitrophenyl)-N-(7-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)prop-2-enamide is sourced from PubChem (CID 1292557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).