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

C18H15N5O2 — CID 21369505

IUPAC3-[[(E)-3-phenylprop-2-enoyl]amino]-N-(1,2,4-triazol-4-yl)benzamide
SMILESO=C(/C=C/c1ccccc1)Nc1cccc(C(=O)Nn2cnnc2)c1
InChIInChI=1S/C18H15N5O2/c24-17(10-9-14-5-2-1-3-6-14)21-16-8-4-7-15(11-16)18(25)22-23-12-19-20-13-23/h1-13H,(H,21,24)(H,22,25)/b10-9+
InChIKeyLAWJNJBJOWHETG-MDZDMXLPSA-N
MW333.35 g/mol
LogP2.31
Rot. Bonds5

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

3-[[(E)-3-phenylprop-2-enoyl]amino]-N-(1,2,4-triazol-4-yl)benzamide (PubChem CID 21369505) has the molecular formula C18H15N5O2 and a molecular weight of 333.35 g/mol. Its IUPAC name is 3-[[(E)-3-phenylprop-2-enoyl]amino]-N-(1,2,4-triazol-4-yl)benzamide.

Molecular Properties

Compound Name3-[[(E)-3-phenylprop-2-enoyl]amino]-N-(1,2,4-triazol-4-yl)benzamide
PubChem CID21369505
Molecular FormulaC18H15N5O2
Molecular Weight333.35 g/mol
Exact Mass333.12
IUPAC Name3-[[(E)-3-phenylprop-2-enoyl]amino]-N-(1,2,4-triazol-4-yl)benzamide
SMILESO=C(/C=C/c1ccccc1)Nc1cccc(C(=O)Nn2cnnc2)c1
InChIInChI=1S/C18H15N5O2/c24-17(10-9-14-5-2-1-3-6-14)21-16-8-4-7-15(11-16)18(25)22-23-12-19-20-13-23/h1-13H,(H,21,24)(H,22,25)/b10-9+
InChIKeyLAWJNJBJOWHETG-MDZDMXLPSA-N
XLogP2.31
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.35
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[[(E)-3-phenylprop-2-enoyl]amino]-N-(1,2,4-triazol-4-yl)benzamide
CID 21369460
3-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]-N-(1,2,4-triazol-4-yl)benzamide
CID 21369524
(E)-3-phenyl-N-[3-[(E)-3-phenylprop-2-enoyl]phenyl]prop-2-enamide
CID 5286756
methyl 3-[[(E)-3-phenylprop-2-enoyl]amino]benzoate
CID 732141
3-(propanoylamino)-N-(1,2,4-triazol-4-yl)benzamide
CID 17309540
N-methyl-3-[[(E)-3-(3-phenylphenyl)prop-2-enoyl]amino]benzamide
CID 38924103
N-(3-chloro-4-fluorophenyl)-3-[[(E)-3-phenylprop-2-enoyl]amino]benzamide
CID 26166587
3-(butanoylamino)-N-(1,2,4-triazol-4-yl)benzamide
CID 21369517
2-acetamido-N-[3-(1,2,4-triazol-4-ylcarbamoyl)phenyl]benzamide
CID 21369499
N-(4-phenylbutyl)-3-(3-phenylprop-2-enoylamino)benzamide
CID 53245425
2-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]acetic acid
CID 12818891
3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-phenylbenzamide
CID 23557298

Frequently Asked Questions

What is the IUPAC name of 3-[[(E)-3-phenylprop-2-enoyl]amino]-N-(1,2,4-triazol-4-yl)benzamide?
The IUPAC name of 3-[[(E)-3-phenylprop-2-enoyl]amino]-N-(1,2,4-triazol-4-yl)benzamide (CID 21369505) is 3-[[(E)-3-phenylprop-2-enoyl]amino]-N-(1,2,4-triazol-4-yl)benzamide.
What is the SMILES notation for 3-[[(E)-3-phenylprop-2-enoyl]amino]-N-(1,2,4-triazol-4-yl)benzamide?
The canonical SMILES for 3-[[(E)-3-phenylprop-2-enoyl]amino]-N-(1,2,4-triazol-4-yl)benzamide is O=C(/C=C/c1ccccc1)Nc1cccc(C(=O)Nn2cnnc2)c1.
What is the InChIKey of 3-[[(E)-3-phenylprop-2-enoyl]amino]-N-(1,2,4-triazol-4-yl)benzamide?
The InChIKey is LAWJNJBJOWHETG-MDZDMXLPSA-N. The full InChI is InChI=1S/C18H15N5O2/c24-17(10-9-14-5-2-1-3-6-14)21-16-8-4-7-15(11-16)18(25)22-23-12-19-20-13-23/h1-13H,(H,21,24)(H,22,25)/b10-9+.
What are the key properties of 3-[[(E)-3-phenylprop-2-enoyl]amino]-N-(1,2,4-triazol-4-yl)benzamide?
3-[[(E)-3-phenylprop-2-enoyl]amino]-N-(1,2,4-triazol-4-yl)benzamide has a molecular weight of 333.35 g/mol, XLogP of 2.31, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(E)-3-phenylprop-2-enoyl]amino]-N-(1,2,4-triazol-4-yl)benzamide is sourced from PubChem (CID 21369505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).