N-[1-[5-[(4-chlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-2-methylbenzamide

C22H23ClN4OS — CID 5234714

IUPACN-[1-[5-[(4-chlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-2-methylbenzamide
SMILESC=CCn1c(SCc2ccc(Cl)cc2)nnc1C(C)NC(=O)c1ccccc1C
InChIInChI=1S/C22H23ClN4OS/c1-4-13-27-20(16(3)24-21(28)19-8-6-5-7-15(19)2)25-26-22(27)29-14-17-9-11-18(23)12-10-17/h4-12,16H,1,13-14H2,2-3H3,(H,24,28)
InChIKeyVZTJACYZBNPUGY-UHFFFAOYSA-N
MW426.97 g/mol
LogP5.21
Rot. Bonds8

About N-[1-[5-[(4-chlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-2-methylbenzamide

N-[1-[5-[(4-chlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-2-methylbenzamide (PubChem CID 5234714) has the molecular formula C22H23ClN4OS and a molecular weight of 426.97 g/mol. Its IUPAC name is N-[1-[5-[(4-chlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-2-methylbenzamide.

Molecular Properties

Compound NameN-[1-[5-[(4-chlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-2-methylbenzamide
PubChem CID5234714
Molecular FormulaC22H23ClN4OS
Molecular Weight426.97 g/mol
Exact Mass426.13
IUPAC NameN-[1-[5-[(4-chlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-2-methylbenzamide
SMILESC=CCn1c(SCc2ccc(Cl)cc2)nnc1C(C)NC(=O)c1ccccc1C
InChIInChI=1S/C22H23ClN4OS/c1-4-13-27-20(16(3)24-21(28)19-8-6-5-7-15(19)2)25-26-22(27)29-14-17-9-11-18(23)12-10-17/h4-12,16H,1,13-14H2,2-3H3,(H,24,28)
InChIKeyVZTJACYZBNPUGY-UHFFFAOYSA-N
XLogP5.21
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.97
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-N-[(1R)-1-[5-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 124551946
N-[(1S)-1-[5-[(4-chlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
CID 126358504
N-[(1R)-1-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-2-methylbenzamide
CID 126348604
2-chloro-N-[(1R)-1-[5-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 126360519
N-[(1S)-1-[5-[2-(4-iodo-2,6-dimethylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-2-methylbenzamide
CID 126363672
4-chloro-N-[(1S)-1-[5-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 126362083
2-chloro-N-[(1R)-1-[5-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 126364889
N-[(1R)-1-[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-4-chlorobenzamide
CID 126359558
2-chloro-N-[(1R)-1-[5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 126350751
N-[1-[5-[(4-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]ethyl]-4-methylbenzamide
CID 3642191
2-chloro-N-[1-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 4666426
2-chloro-N-[(1R)-1-[5-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 126361145

Frequently Asked Questions

What is the IUPAC name of N-[1-[5-[(4-chlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-2-methylbenzamide?
The IUPAC name of N-[1-[5-[(4-chlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-2-methylbenzamide (CID 5234714) is N-[1-[5-[(4-chlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-2-methylbenzamide.
What is the SMILES notation for N-[1-[5-[(4-chlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-2-methylbenzamide?
The canonical SMILES for N-[1-[5-[(4-chlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-2-methylbenzamide is C=CCn1c(SCc2ccc(Cl)cc2)nnc1C(C)NC(=O)c1ccccc1C.
What is the InChIKey of N-[1-[5-[(4-chlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-2-methylbenzamide?
The InChIKey is VZTJACYZBNPUGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4OS/c1-4-13-27-20(16(3)24-21(28)19-8-6-5-7-15(19)2)25-26-22(27)29-14-17-9-11-18(23)12-10-17/h4-12,16H,1,13-14H2,2-3H3,(H,24,28).
What are the key properties of N-[1-[5-[(4-chlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-2-methylbenzamide?
N-[1-[5-[(4-chlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-2-methylbenzamide has a molecular weight of 426.97 g/mol, XLogP of 5.21, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[5-[(4-chlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-2-methylbenzamide is sourced from PubChem (CID 5234714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).