3-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]-N-(1,2,4-triazol-4-yl)benzamide

C18H14N6O4 — CID 21369524

IUPAC3-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]-N-(1,2,4-triazol-4-yl)benzamide
SMILESO=C(/C=C/c1cccc([N+](=O)[O-])c1)Nc1cccc(C(=O)Nn2cnnc2)c1
InChIInChI=1S/C18H14N6O4/c25-17(8-7-13-3-1-6-16(9-13)24(27)28)21-15-5-2-4-14(10-15)18(26)22-23-11-19-20-12-23/h1-12H,(H,21,25)(H,22,26)/b8-7+
InChIKeySGERXGXHGBNTSK-BQYQJAHWSA-N
MW378.35 g/mol
LogP2.22
Rot. Bonds6

About 3-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]-N-(1,2,4-triazol-4-yl)benzamide

3-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]-N-(1,2,4-triazol-4-yl)benzamide (PubChem CID 21369524) has the molecular formula C18H14N6O4 and a molecular weight of 378.35 g/mol. Its IUPAC name is 3-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]-N-(1,2,4-triazol-4-yl)benzamide.

Molecular Properties

Compound Name3-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]-N-(1,2,4-triazol-4-yl)benzamide
PubChem CID21369524
Molecular FormulaC18H14N6O4
Molecular Weight378.35 g/mol
Exact Mass378.11
IUPAC Name3-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]-N-(1,2,4-triazol-4-yl)benzamide
SMILESO=C(/C=C/c1cccc([N+](=O)[O-])c1)Nc1cccc(C(=O)Nn2cnnc2)c1
InChIInChI=1S/C18H14N6O4/c25-17(8-7-13-3-1-6-16(9-13)24(27)28)21-15-5-2-4-14(10-15)18(26)22-23-11-19-20-12-23/h1-12H,(H,21,25)(H,22,26)/b8-7+
InChIKeySGERXGXHGBNTSK-BQYQJAHWSA-N
XLogP2.22
TPSA132.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.35
LogP ≤ 52.22
H-Bond Donors ≤ 52
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-[[(E)-3-phenylprop-2-enoyl]amino]-N-(1,2,4-triazol-4-yl)benzamide
CID 21369505
3-[3-(3-nitrophenyl)prop-2-enoylamino]benzoic acid
CID 54024804
N,N-dimethyl-3-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]benzamide
CID 17231938
N-(3-chlorophenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 677889
N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]benzamide
CID 21369241
(E)-3-(3-nitrophenyl)-N-(4-nitrophenyl)prop-2-enamide
CID 5374478
(E)-3-(3-nitrophenyl)-N-[4-(tetrazol-1-yl)phenyl]prop-2-enamide
CID 7930086
(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
N-(3-ethylphenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 844866
(Z)-N-(4-fluorophenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 2165621
3-(4-methylphenyl)-N-(3-nitrophenyl)prop-2-enamide
CID 759724

Frequently Asked Questions

What is the IUPAC name of 3-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]-N-(1,2,4-triazol-4-yl)benzamide?
The IUPAC name of 3-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]-N-(1,2,4-triazol-4-yl)benzamide (CID 21369524) is 3-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]-N-(1,2,4-triazol-4-yl)benzamide.
What is the SMILES notation for 3-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]-N-(1,2,4-triazol-4-yl)benzamide?
The canonical SMILES for 3-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]-N-(1,2,4-triazol-4-yl)benzamide is O=C(/C=C/c1cccc([N+](=O)[O-])c1)Nc1cccc(C(=O)Nn2cnnc2)c1.
What is the InChIKey of 3-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]-N-(1,2,4-triazol-4-yl)benzamide?
The InChIKey is SGERXGXHGBNTSK-BQYQJAHWSA-N. The full InChI is InChI=1S/C18H14N6O4/c25-17(8-7-13-3-1-6-16(9-13)24(27)28)21-15-5-2-4-14(10-15)18(26)22-23-11-19-20-12-23/h1-12H,(H,21,25)(H,22,26)/b8-7+.
What are the key properties of 3-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]-N-(1,2,4-triazol-4-yl)benzamide?
3-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]-N-(1,2,4-triazol-4-yl)benzamide has a molecular weight of 378.35 g/mol, XLogP of 2.22, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]-N-(1,2,4-triazol-4-yl)benzamide is sourced from PubChem (CID 21369524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).