N-[4-[4-[(4-bromophenyl)methylidene]-5-oxo-1,3-oxazolidin-2-yl]phenyl]-1H-1,2,4-triazole-5-carboxamide

C19H14BrN5O3 — CID 4166282

IUPACN-[4-[4-[(4-bromophenyl)methylidene]-5-oxo-1,3-oxazolidin-2-yl]phenyl]-1H-1,2,4-triazole-5-carboxamide
SMILESO=C1OC(c2ccc(NC(=O)c3ncn[nH]3)cc2)NC1=Cc1ccc(Br)cc1
InChIInChI=1S/C19H14BrN5O3/c20-13-5-1-11(2-6-13)9-15-19(27)28-18(24-15)12-3-7-14(8-4-12)23-17(26)16-21-10-22-25-16/h1-10,18,24H,(H,23,26)(H,21,22,25)
InChIKeyMGNXNFNRTMKPHR-UHFFFAOYSA-N
MW440.26 g/mol
LogP3.01
Rot. Bonds4

About N-[4-[4-[(4-bromophenyl)methylidene]-5-oxo-1,3-oxazolidin-2-yl]phenyl]-1H-1,2,4-triazole-5-carboxamide

N-[4-[4-[(4-bromophenyl)methylidene]-5-oxo-1,3-oxazolidin-2-yl]phenyl]-1H-1,2,4-triazole-5-carboxamide (PubChem CID 4166282) has the molecular formula C19H14BrN5O3 and a molecular weight of 440.26 g/mol. Its IUPAC name is N-[4-[4-[(4-bromophenyl)methylidene]-5-oxo-1,3-oxazolidin-2-yl]phenyl]-1H-1,2,4-triazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-[4-[(4-bromophenyl)methylidene]-5-oxo-1,3-oxazolidin-2-yl]phenyl]-1H-1,2,4-triazole-5-carboxamide
PubChem CID4166282
Molecular FormulaC19H14BrN5O3
Molecular Weight440.26 g/mol
Exact Mass439.03
IUPAC NameN-[4-[4-[(4-bromophenyl)methylidene]-5-oxo-1,3-oxazolidin-2-yl]phenyl]-1H-1,2,4-triazole-5-carboxamide
SMILESO=C1OC(c2ccc(NC(=O)c3ncn[nH]3)cc2)NC1=Cc1ccc(Br)cc1
InChIInChI=1S/C19H14BrN5O3/c20-13-5-1-11(2-6-13)9-15-19(27)28-18(24-15)12-3-7-14(8-4-12)23-17(26)16-21-10-22-25-16/h1-10,18,24H,(H,23,26)(H,21,22,25)
InChIKeyMGNXNFNRTMKPHR-UHFFFAOYSA-N
XLogP3.01
TPSA109.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.26
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[4-[4-[(4-bromophenyl)methylidene]-5-oxo-1,3-oxazolidin-2-yl]phenyl]-1H-1,2,4-triazole-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(6-bromonaphthalen-2-yl)-1H-1,2,4-triazole-5-carboxamide
CID 81259904
N-(4-acetylphenyl)-1H-1,2,4-triazole-5-carboxamide
CID 743922
N-(4-ethylphenyl)-1H-1,2,4-triazole-5-carboxamide
CID 779767
N-(3,4-dichlorophenyl)-1H-1,2,4-triazole-5-carboxamide
CID 779758
N-(6-amino-3-pyridinyl)-1H-1,2,4-triazole-5-carboxamide
CID 63653831
N-[4-[(4Z)-4-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]-1H-1,2,4-triazole-5-carboxamide
CID 27003858
N-(3-acetylphenyl)-1H-1,2,4-triazole-5-carboxamide
CID 741077
N-(2-hydroxyphenyl)-1H-1,2,4-triazole-5-carboxamide
CID 755004
N-(2-iodophenyl)-1H-1,2,4-triazole-5-carboxamide
CID 604403
(4E)-4-[(3,4-dichlorophenyl)methylidene]-2-phenyl-1,3-oxazolidin-5-one
CID 70468568
2-phenyl-4-[[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]methylidene]-1,3-oxazolidin-5-one
CID 3832882
4-bromo-N-[4-[2-oxo-2-(1H-1,2,4-triazol-5-ylamino)ethyl]phenyl]benzamide
CID 60506877

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[(4-bromophenyl)methylidene]-5-oxo-1,3-oxazolidin-2-yl]phenyl]-1H-1,2,4-triazole-5-carboxamide?
The IUPAC name of N-[4-[4-[(4-bromophenyl)methylidene]-5-oxo-1,3-oxazolidin-2-yl]phenyl]-1H-1,2,4-triazole-5-carboxamide (CID 4166282) is N-[4-[4-[(4-bromophenyl)methylidene]-5-oxo-1,3-oxazolidin-2-yl]phenyl]-1H-1,2,4-triazole-5-carboxamide.
What is the SMILES notation for N-[4-[4-[(4-bromophenyl)methylidene]-5-oxo-1,3-oxazolidin-2-yl]phenyl]-1H-1,2,4-triazole-5-carboxamide?
The canonical SMILES for N-[4-[4-[(4-bromophenyl)methylidene]-5-oxo-1,3-oxazolidin-2-yl]phenyl]-1H-1,2,4-triazole-5-carboxamide is O=C1OC(c2ccc(NC(=O)c3ncn[nH]3)cc2)NC1=Cc1ccc(Br)cc1.
What is the InChIKey of N-[4-[4-[(4-bromophenyl)methylidene]-5-oxo-1,3-oxazolidin-2-yl]phenyl]-1H-1,2,4-triazole-5-carboxamide?
The InChIKey is MGNXNFNRTMKPHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14BrN5O3/c20-13-5-1-11(2-6-13)9-15-19(27)28-18(24-15)12-3-7-14(8-4-12)23-17(26)16-21-10-22-25-16/h1-10,18,24H,(H,23,26)(H,21,22,25).
What are the key properties of N-[4-[4-[(4-bromophenyl)methylidene]-5-oxo-1,3-oxazolidin-2-yl]phenyl]-1H-1,2,4-triazole-5-carboxamide?
N-[4-[4-[(4-bromophenyl)methylidene]-5-oxo-1,3-oxazolidin-2-yl]phenyl]-1H-1,2,4-triazole-5-carboxamide has a molecular weight of 440.26 g/mol, XLogP of 3.01, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[(4-bromophenyl)methylidene]-5-oxo-1,3-oxazolidin-2-yl]phenyl]-1H-1,2,4-triazole-5-carboxamide is sourced from PubChem (CID 4166282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).