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

C18H15N5O2 — CID 21369460

IUPAC4-[[(E)-3-phenylprop-2-enoyl]amino]-N-(1,2,4-triazol-4-yl)benzamide
SMILESO=C(/C=C/c1ccccc1)Nc1ccc(C(=O)Nn2cnnc2)cc1
InChIInChI=1S/C18H15N5O2/c24-17(11-6-14-4-2-1-3-5-14)21-16-9-7-15(8-10-16)18(25)22-23-12-19-20-13-23/h1-13H,(H,21,24)(H,22,25)/b11-6+
InChIKeyGZJDQFLYWPNSCW-IZZDOVSWSA-N
MW333.35 g/mol
LogP2.31
Rot. Bonds5

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

4-[[(E)-3-phenylprop-2-enoyl]amino]-N-(1,2,4-triazol-4-yl)benzamide (PubChem CID 21369460) has the molecular formula C18H15N5O2 and a molecular weight of 333.35 g/mol. Its IUPAC name is 4-[[(E)-3-phenylprop-2-enoyl]amino]-N-(1,2,4-triazol-4-yl)benzamide.

Molecular Properties

Compound Name4-[[(E)-3-phenylprop-2-enoyl]amino]-N-(1,2,4-triazol-4-yl)benzamide
PubChem CID21369460
Molecular FormulaC18H15N5O2
Molecular Weight333.35 g/mol
Exact Mass333.12
IUPAC Name4-[[(E)-3-phenylprop-2-enoyl]amino]-N-(1,2,4-triazol-4-yl)benzamide
SMILESO=C(/C=C/c1ccccc1)Nc1ccc(C(=O)Nn2cnnc2)cc1
InChIInChI=1S/C18H15N5O2/c24-17(11-6-14-4-2-1-3-5-14)21-16-9-7-15(8-10-16)18(25)22-23-12-19-20-13-23/h1-13H,(H,21,24)(H,22,25)/b11-6+
InChIKeyGZJDQFLYWPNSCW-IZZDOVSWSA-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

3-[[(E)-3-phenylprop-2-enoyl]amino]-N-(1,2,4-triazol-4-yl)benzamide
CID 21369505
4-tert-butyl-N-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]benzamide
CID 2173598
3-phenyl-N-[4-(pyridine-4-carbonyl)phenyl]prop-2-enamide
CID 3825702
3-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]-N-(1,2,4-triazol-4-yl)benzamide
CID 21369524
(E)-N,3-diphenylprop-2-enamide;ethane
CID 123527291
4-[[(E)-3-phenylprop-2-enoyl]amino]-N-(1,3-thiazol-2-yl)benzamide
CID 6091158
(E)-3-phenyl-N-[4-[(2-phenylacetyl)amino]phenyl]prop-2-enamide
CID 17102397
4-(3-anilino-3-oxoprop-1-enyl)benzamide
CID 77047630
(Z)-4-oxo-4-[4-[(E)-3-phenylprop-2-enoyl]anilino]but-2-enoic acid
CID 11099271
(Z)-N-[4-[2,6-bis[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]pyrimidin-4-yl]phenyl]-3-phenylprop-2-enamide
CID 99690618
(E)-N-[4-(chloromethyl)phenyl]-3-phenylprop-2-enamide
CID 11231080
[4-(3-phenylprop-2-enoylamino)phenyl] 3-phenylprop-2-enoate
CID 1234500

Frequently Asked Questions

What is the IUPAC name of 4-[[(E)-3-phenylprop-2-enoyl]amino]-N-(1,2,4-triazol-4-yl)benzamide?
The IUPAC name of 4-[[(E)-3-phenylprop-2-enoyl]amino]-N-(1,2,4-triazol-4-yl)benzamide (CID 21369460) is 4-[[(E)-3-phenylprop-2-enoyl]amino]-N-(1,2,4-triazol-4-yl)benzamide.
What is the SMILES notation for 4-[[(E)-3-phenylprop-2-enoyl]amino]-N-(1,2,4-triazol-4-yl)benzamide?
The canonical SMILES for 4-[[(E)-3-phenylprop-2-enoyl]amino]-N-(1,2,4-triazol-4-yl)benzamide is O=C(/C=C/c1ccccc1)Nc1ccc(C(=O)Nn2cnnc2)cc1.
What is the InChIKey of 4-[[(E)-3-phenylprop-2-enoyl]amino]-N-(1,2,4-triazol-4-yl)benzamide?
The InChIKey is GZJDQFLYWPNSCW-IZZDOVSWSA-N. The full InChI is InChI=1S/C18H15N5O2/c24-17(11-6-14-4-2-1-3-5-14)21-16-9-7-15(8-10-16)18(25)22-23-12-19-20-13-23/h1-13H,(H,21,24)(H,22,25)/b11-6+.
What are the key properties of 4-[[(E)-3-phenylprop-2-enoyl]amino]-N-(1,2,4-triazol-4-yl)benzamide?
4-[[(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 4-[[(E)-3-phenylprop-2-enoyl]amino]-N-(1,2,4-triazol-4-yl)benzamide is sourced from PubChem (CID 21369460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).