4-[5-(4-chlorophenyl)triazol-1-yl]-N-prop-2-enylbenzamide

C18H15ClN4O — CID 16652430

IUPAC4-[5-(4-chlorophenyl)triazol-1-yl]-N-prop-2-enylbenzamide
SMILESC=CCNC(=O)c1ccc(-n2nncc2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C18H15ClN4O/c1-2-11-20-18(24)14-5-9-16(10-6-14)23-17(12-21-22-23)13-3-7-15(19)8-4-13/h2-10,12H,1,11H2,(H,20,24)
InChIKeyDGSJUKIYAQOTOL-UHFFFAOYSA-N
MW338.80 g/mol
LogP3.50
Rot. Bonds5

About 4-[5-(4-chlorophenyl)triazol-1-yl]-N-prop-2-enylbenzamide

4-[5-(4-chlorophenyl)triazol-1-yl]-N-prop-2-enylbenzamide (PubChem CID 16652430) has the molecular formula C18H15ClN4O and a molecular weight of 338.80 g/mol. Its IUPAC name is 4-[5-(4-chlorophenyl)triazol-1-yl]-N-prop-2-enylbenzamide.

Molecular Properties

Compound Name4-[5-(4-chlorophenyl)triazol-1-yl]-N-prop-2-enylbenzamide
PubChem CID16652430
Molecular FormulaC18H15ClN4O
Molecular Weight338.80 g/mol
Exact Mass338.09
IUPAC Name4-[5-(4-chlorophenyl)triazol-1-yl]-N-prop-2-enylbenzamide
SMILESC=CCNC(=O)c1ccc(-n2nncc2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C18H15ClN4O/c1-2-11-20-18(24)14-5-9-16(10-6-14)23-17(12-21-22-23)13-3-7-15(19)8-4-13/h2-10,12H,1,11H2,(H,20,24)
InChIKeyDGSJUKIYAQOTOL-UHFFFAOYSA-N
XLogP3.50
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.80
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[5-(4-chlorophenyl)triazol-1-yl]-N-(2-phenylethyl)benzamide
CID 16652416
4-[5-(4-chlorophenyl)triazol-1-yl]-N-phenylbenzamide
CID 16652373
N-(4-chlorophenyl)-4-[5-(4-methylphenyl)triazol-1-yl]benzamide
CID 16652238
N-(4-chlorophenyl)-4-[5-(4-fluorophenyl)triazol-1-yl]benzamide
CID 16652313
4-[5-(4-chlorophenyl)triazol-1-yl]-N-(2,5-dichlorophenyl)benzamide
CID 16652383
N-prop-2-enyl-4-[4-(prop-2-enylcarbamoyl)phenyl]benzamide
CID 3714314
4-[5-(4-chlorophenyl)triazol-1-yl]-N-(3-fluorophenyl)benzamide
CID 16652390
4-[5-(4-chlorophenyl)triazol-1-yl]-N-(2-ethyl-6-methylphenyl)benzamide
CID 16652420
N-[(2-chlorophenyl)methyl]-4-[5-(4-fluorophenyl)triazol-1-yl]benzamide
CID 16652348
N-(2,5-dichlorophenyl)-4-[5-(4-methylphenyl)triazol-1-yl]benzamide
CID 16652236
4-N-[(4-chlorophenyl)methyl]-1-N-prop-2-enylbenzene-1,4-dicarboxamide
CID 109043482
[2-[4-[5-(4-chlorophenyl)triazol-1-yl]phenyl]-2-oxoethyl] 4-bromobenzoate
CID 51136217

Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-chlorophenyl)triazol-1-yl]-N-prop-2-enylbenzamide?
The IUPAC name of 4-[5-(4-chlorophenyl)triazol-1-yl]-N-prop-2-enylbenzamide (CID 16652430) is 4-[5-(4-chlorophenyl)triazol-1-yl]-N-prop-2-enylbenzamide.
What is the SMILES notation for 4-[5-(4-chlorophenyl)triazol-1-yl]-N-prop-2-enylbenzamide?
The canonical SMILES for 4-[5-(4-chlorophenyl)triazol-1-yl]-N-prop-2-enylbenzamide is C=CCNC(=O)c1ccc(-n2nncc2-c2ccc(Cl)cc2)cc1.
What is the InChIKey of 4-[5-(4-chlorophenyl)triazol-1-yl]-N-prop-2-enylbenzamide?
The InChIKey is DGSJUKIYAQOTOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN4O/c1-2-11-20-18(24)14-5-9-16(10-6-14)23-17(12-21-22-23)13-3-7-15(19)8-4-13/h2-10,12H,1,11H2,(H,20,24).
What are the key properties of 4-[5-(4-chlorophenyl)triazol-1-yl]-N-prop-2-enylbenzamide?
4-[5-(4-chlorophenyl)triazol-1-yl]-N-prop-2-enylbenzamide has a molecular weight of 338.80 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-chlorophenyl)triazol-1-yl]-N-prop-2-enylbenzamide is sourced from PubChem (CID 16652430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).