4-chloro-N-[1-oxo-3-phenyl-1-[4-(1,2,4-triazol-1-yl)anilino]propan-2-yl]benzamide

C24H20ClN5O2 — CID 55909729

IUPAC4-chloro-N-[1-oxo-3-phenyl-1-[4-(1,2,4-triazol-1-yl)anilino]propan-2-yl]benzamide
SMILESO=C(NC(Cc1ccccc1)C(=O)Nc1ccc(-n2cncn2)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C24H20ClN5O2/c25-19-8-6-18(7-9-19)23(31)29-22(14-17-4-2-1-3-5-17)24(32)28-20-10-12-21(13-11-20)30-16-26-15-27-30/h1-13,15-16,22H,14H2,(H,28,32)(H,29,31)
InChIKeySBBIPPMBKHOYDD-UHFFFAOYSA-N
MW445.91 g/mol
LogP3.90
Rot. Bonds7

About 4-chloro-N-[1-oxo-3-phenyl-1-[4-(1,2,4-triazol-1-yl)anilino]propan-2-yl]benzamide

4-chloro-N-[1-oxo-3-phenyl-1-[4-(1,2,4-triazol-1-yl)anilino]propan-2-yl]benzamide (PubChem CID 55909729) has the molecular formula C24H20ClN5O2 and a molecular weight of 445.91 g/mol. Its IUPAC name is 4-chloro-N-[1-oxo-3-phenyl-1-[4-(1,2,4-triazol-1-yl)anilino]propan-2-yl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[1-oxo-3-phenyl-1-[4-(1,2,4-triazol-1-yl)anilino]propan-2-yl]benzamide
PubChem CID55909729
Molecular FormulaC24H20ClN5O2
Molecular Weight445.91 g/mol
Exact Mass445.13
IUPAC Name4-chloro-N-[1-oxo-3-phenyl-1-[4-(1,2,4-triazol-1-yl)anilino]propan-2-yl]benzamide
SMILESO=C(NC(Cc1ccccc1)C(=O)Nc1ccc(-n2cncn2)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C24H20ClN5O2/c25-19-8-6-18(7-9-19)23(31)29-22(14-17-4-2-1-3-5-17)24(32)28-20-10-12-21(13-11-20)30-16-26-15-27-30/h1-13,15-16,22H,14H2,(H,28,32)(H,29,31)
InChIKeySBBIPPMBKHOYDD-UHFFFAOYSA-N
XLogP3.90
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.91
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2R)-1-oxo-3-phenyl-1-[[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]propan-2-yl]benzamide
CID 25496868
4-chloro-N-[(2S)-1-oxo-3-phenyl-1-[2-[4-(tetrazol-1-yl)benzoyl]hydrazinyl]propan-2-yl]benzamide
CID 55937325
4-chloro-N-[1-[4-(1-methylimidazole-2-carbonyl)anilino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 60521865
4-chloro-N-[1-[4-[3-(dimethylamino)propanoylamino]anilino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 146125938
N-[1-(3-acetamidoanilino)-1-oxo-3-phenylpropan-2-yl]-4-chlorobenzamide
CID 55335522
N-(2-hydroxy-3-phenylpropyl)-4-(1,2,4-triazol-1-yl)benzamide
CID 111102425
N-[1-(4-chlorophenyl)-2-hydroxyethyl]-4-(1,2,4-triazol-1-yl)benzamide
CID 110004658
N-[1-(4-chlorophenyl)propyl]-4-(1,2,4-triazol-1-yl)benzamide
CID 16602955
N-[3-oxo-1-phenyl-3-[4-(1,2,4-triazol-1-yl)anilino]propyl]benzamide
CID 55561337
5-chloro-N-[(2R)-1-(4-chloroanilino)-1-oxo-3-phenylpropan-2-yl]-2-hydroxybenzamide
CID 46863371
N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-3-(1,2,4-triazol-1-yl)benzamide
CID 95770009
4-chloro-N-[1-oxo-3-phenyl-1-(prop-2-enylamino)propan-2-yl]benzamide
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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[1-oxo-3-phenyl-1-[4-(1,2,4-triazol-1-yl)anilino]propan-2-yl]benzamide?
The IUPAC name of 4-chloro-N-[1-oxo-3-phenyl-1-[4-(1,2,4-triazol-1-yl)anilino]propan-2-yl]benzamide (CID 55909729) is 4-chloro-N-[1-oxo-3-phenyl-1-[4-(1,2,4-triazol-1-yl)anilino]propan-2-yl]benzamide.
What is the SMILES notation for 4-chloro-N-[1-oxo-3-phenyl-1-[4-(1,2,4-triazol-1-yl)anilino]propan-2-yl]benzamide?
The canonical SMILES for 4-chloro-N-[1-oxo-3-phenyl-1-[4-(1,2,4-triazol-1-yl)anilino]propan-2-yl]benzamide is O=C(NC(Cc1ccccc1)C(=O)Nc1ccc(-n2cncn2)cc1)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[1-oxo-3-phenyl-1-[4-(1,2,4-triazol-1-yl)anilino]propan-2-yl]benzamide?
The InChIKey is SBBIPPMBKHOYDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClN5O2/c25-19-8-6-18(7-9-19)23(31)29-22(14-17-4-2-1-3-5-17)24(32)28-20-10-12-21(13-11-20)30-16-26-15-27-30/h1-13,15-16,22H,14H2,(H,28,32)(H,29,31).
What are the key properties of 4-chloro-N-[1-oxo-3-phenyl-1-[4-(1,2,4-triazol-1-yl)anilino]propan-2-yl]benzamide?
4-chloro-N-[1-oxo-3-phenyl-1-[4-(1,2,4-triazol-1-yl)anilino]propan-2-yl]benzamide has a molecular weight of 445.91 g/mol, XLogP of 3.90, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[1-oxo-3-phenyl-1-[4-(1,2,4-triazol-1-yl)anilino]propan-2-yl]benzamide is sourced from PubChem (CID 55909729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).