3-(4-nitrophenyl)-N-(1,2,4-triazol-4-yl)prop-2-enamide

C11H9N5O3 — CID 917119

IUPAC3-(4-nitrophenyl)-N-(1,2,4-triazol-4-yl)prop-2-enamide
SMILESO=C(C=Cc1ccc([N+](=O)[O-])cc1)Nn1cnnc1
InChIInChI=1S/C11H9N5O3/c17-11(14-15-7-12-13-8-15)6-3-9-1-4-10(5-2-9)16(18)19/h1-8H,(H,14,17)
InChIKeyXYCWCUDKQSQFER-UHFFFAOYSA-N
MW259.23 g/mol
LogP0.97
Rot. Bonds4

About 3-(4-nitrophenyl)-N-(1,2,4-triazol-4-yl)prop-2-enamide

3-(4-nitrophenyl)-N-(1,2,4-triazol-4-yl)prop-2-enamide (PubChem CID 917119) has the molecular formula C11H9N5O3 and a molecular weight of 259.23 g/mol. Its IUPAC name is 3-(4-nitrophenyl)-N-(1,2,4-triazol-4-yl)prop-2-enamide.

Molecular Properties

Compound Name3-(4-nitrophenyl)-N-(1,2,4-triazol-4-yl)prop-2-enamide
PubChem CID917119
Molecular FormulaC11H9N5O3
Molecular Weight259.23 g/mol
Exact Mass259.07
IUPAC Name3-(4-nitrophenyl)-N-(1,2,4-triazol-4-yl)prop-2-enamide
SMILESO=C(C=Cc1ccc([N+](=O)[O-])cc1)Nn1cnnc1
InChIInChI=1S/C11H9N5O3/c17-11(14-15-7-12-13-8-15)6-3-9-1-4-10(5-2-9)16(18)19/h1-8H,(H,14,17)
InChIKeyXYCWCUDKQSQFER-UHFFFAOYSA-N
XLogP0.97
TPSA102.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.23
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

(Z)-3-(4-methylphenyl)-N-(1,2,4-triazol-4-yl)prop-2-enamide
CID 92902021
(E)-N,3-bis(4-nitrophenyl)prop-2-enamide
CID 6147286
N-(4-nitrophenyl)-N'-(1,2,4-triazol-4-yl)oxamide
CID 3834481
(E)-3-(4-nitrophenyl)-N-(5-nitro-2-pyridinyl)prop-2-enamide
CID 6085357
(Z)-4-(4-nitrophenyl)but-3-en-2-one
CID 11769342
(E)-3-(4-nitrophenyl)-N-propylprop-2-enamide
CID 6259038
2-methyl-N-[2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]ethyl]propanamide
CID 32969553
(E)-N-(4-bromophenyl)sulfonyl-3-(4-nitrophenyl)prop-2-enamide
CID 56668371
3-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]-N-(1,2,4-triazol-4-yl)benzamide
CID 21369524
(E)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-3-(4-nitrophenyl)prop-2-enamide
CID 55519678
3-(4-fluorophenyl)-N-(4-nitrophenyl)prop-2-enamide
CID 5235335
(E)-N-(3-hydroxy-2,3-dimethylbutan-2-yl)-3-(4-nitrophenyl)prop-2-enamide
CID 103895386

Frequently Asked Questions

What is the IUPAC name of 3-(4-nitrophenyl)-N-(1,2,4-triazol-4-yl)prop-2-enamide?
The IUPAC name of 3-(4-nitrophenyl)-N-(1,2,4-triazol-4-yl)prop-2-enamide (CID 917119) is 3-(4-nitrophenyl)-N-(1,2,4-triazol-4-yl)prop-2-enamide.
What is the SMILES notation for 3-(4-nitrophenyl)-N-(1,2,4-triazol-4-yl)prop-2-enamide?
The canonical SMILES for 3-(4-nitrophenyl)-N-(1,2,4-triazol-4-yl)prop-2-enamide is O=C(C=Cc1ccc([N+](=O)[O-])cc1)Nn1cnnc1.
What is the InChIKey of 3-(4-nitrophenyl)-N-(1,2,4-triazol-4-yl)prop-2-enamide?
The InChIKey is XYCWCUDKQSQFER-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N5O3/c17-11(14-15-7-12-13-8-15)6-3-9-1-4-10(5-2-9)16(18)19/h1-8H,(H,14,17).
What are the key properties of 3-(4-nitrophenyl)-N-(1,2,4-triazol-4-yl)prop-2-enamide?
3-(4-nitrophenyl)-N-(1,2,4-triazol-4-yl)prop-2-enamide has a molecular weight of 259.23 g/mol, XLogP of 0.97, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-nitrophenyl)-N-(1,2,4-triazol-4-yl)prop-2-enamide is sourced from PubChem (CID 917119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).