4-tert-butyl-N-[2-(3-chlorophenyl)benzotriazol-5-yl]benzamide

C23H21ClN4O — CID 3117315

IUPAC4-tert-butyl-N-[2-(3-chlorophenyl)benzotriazol-5-yl]benzamide
SMILESCC(C)(C)c1ccc(C(=O)Nc2ccc3nn(-c4cccc(Cl)c4)nc3c2)cc1
InChIInChI=1S/C23H21ClN4O/c1-23(2,3)16-9-7-15(8-10-16)22(29)25-18-11-12-20-21(14-18)27-28(26-20)19-6-4-5-17(24)13-19/h4-14H,1-3H3,(H,25,29)
InChIKeyZEVGJTITXHCXCC-UHFFFAOYSA-N
MW404.90 g/mol
LogP5.62
Rot. Bonds3

About 4-tert-butyl-N-[2-(3-chlorophenyl)benzotriazol-5-yl]benzamide

4-tert-butyl-N-[2-(3-chlorophenyl)benzotriazol-5-yl]benzamide (PubChem CID 3117315) has the molecular formula C23H21ClN4O and a molecular weight of 404.90 g/mol. Its IUPAC name is 4-tert-butyl-N-[2-(3-chlorophenyl)benzotriazol-5-yl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[2-(3-chlorophenyl)benzotriazol-5-yl]benzamide
PubChem CID3117315
Molecular FormulaC23H21ClN4O
Molecular Weight404.90 g/mol
Exact Mass404.14
IUPAC Name4-tert-butyl-N-[2-(3-chlorophenyl)benzotriazol-5-yl]benzamide
SMILESCC(C)(C)c1ccc(C(=O)Nc2ccc3nn(-c4cccc(Cl)c4)nc3c2)cc1
InChIInChI=1S/C23H21ClN4O/c1-23(2,3)16-9-7-15(8-10-16)22(29)25-18-11-12-20-21(14-18)27-28(26-20)19-6-4-5-17(24)13-19/h4-14H,1-3H3,(H,25,29)
InChIKeyZEVGJTITXHCXCC-UHFFFAOYSA-N
XLogP5.62
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.90
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(3-chlorophenyl)benzotriazol-5-yl]benzamide
CID 740259
N-[2-(3-chlorophenyl)benzotriazol-5-yl]-3-methoxybenzamide
CID 3117312
3-bromo-N-[2-(3-chlorophenyl)benzotriazol-5-yl]-4-methoxybenzamide
CID 19577633
3-chloro-N-[2-(4-ethylphenyl)benzotriazol-5-yl]benzamide
CID 1333527
N-[2-(3-chlorophenyl)benzotriazol-5-yl]-2-fluorobenzamide
CID 3117301
4-bromo-N-(2-phenylbenzotriazol-5-yl)benzamide
CID 3116199
N-[2-(3-chlorophenyl)benzotriazol-5-yl]-2-methyl-2-phenoxypropanamide
CID 30308346
2,5-dichloro-N-(2-phenylbenzotriazol-5-yl)benzamide
CID 17219665
4-tert-butyl-N-[1-(3-chlorophenyl)pyrazol-3-yl]benzamide
CID 46107035
2,4-dichloro-N-(2-phenylbenzotriazol-5-yl)benzamide
CID 1095349
4-propoxy-N-[2-[3-(trifluoromethyl)phenyl]benzotriazol-5-yl]benzamide
CID 15998907
N-[2-[4-(dimethylamino)phenyl]benzotriazol-5-yl]benzamide
CID 1215874

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[2-(3-chlorophenyl)benzotriazol-5-yl]benzamide?
The IUPAC name of 4-tert-butyl-N-[2-(3-chlorophenyl)benzotriazol-5-yl]benzamide (CID 3117315) is 4-tert-butyl-N-[2-(3-chlorophenyl)benzotriazol-5-yl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[2-(3-chlorophenyl)benzotriazol-5-yl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[2-(3-chlorophenyl)benzotriazol-5-yl]benzamide is CC(C)(C)c1ccc(C(=O)Nc2ccc3nn(-c4cccc(Cl)c4)nc3c2)cc1.
What is the InChIKey of 4-tert-butyl-N-[2-(3-chlorophenyl)benzotriazol-5-yl]benzamide?
The InChIKey is ZEVGJTITXHCXCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN4O/c1-23(2,3)16-9-7-15(8-10-16)22(29)25-18-11-12-20-21(14-18)27-28(26-20)19-6-4-5-17(24)13-19/h4-14H,1-3H3,(H,25,29).
What are the key properties of 4-tert-butyl-N-[2-(3-chlorophenyl)benzotriazol-5-yl]benzamide?
4-tert-butyl-N-[2-(3-chlorophenyl)benzotriazol-5-yl]benzamide has a molecular weight of 404.90 g/mol, XLogP of 5.62, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[2-(3-chlorophenyl)benzotriazol-5-yl]benzamide is sourced from PubChem (CID 3117315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).