N-[(1R)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide

C23H24Cl2N4OS — CID 126366407

IUPACN-[(1R)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
SMILESC=CCn1c(SCc2ccc(Cl)cc2Cl)nnc1[C@H](NC(=O)c1ccccc1)C(C)C
InChIInChI=1S/C23H24Cl2N4OS/c1-4-12-29-21(20(15(2)3)26-22(30)16-8-6-5-7-9-16)27-28-23(29)31-14-17-10-11-18(24)13-19(17)25/h4-11,13,15,20H,1,12,14H2,2-3H3,(H,26,30)/t20-/m1/s1
InChIKeySRGXCXFOUJYKLS-HXUWFJFHSA-N
MW475.45 g/mol
LogP6.19
Rot. Bonds9

About N-[(1R)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide

N-[(1R)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide (PubChem CID 126366407) has the molecular formula C23H24Cl2N4OS and a molecular weight of 475.45 g/mol. Its IUPAC name is N-[(1R)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide.

Molecular Properties

Compound NameN-[(1R)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
PubChem CID126366407
Molecular FormulaC23H24Cl2N4OS
Molecular Weight475.45 g/mol
Exact Mass474.10
IUPAC NameN-[(1R)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
SMILESC=CCn1c(SCc2ccc(Cl)cc2Cl)nnc1[C@H](NC(=O)c1ccccc1)C(C)C
InChIInChI=1S/C23H24Cl2N4OS/c1-4-12-29-21(20(15(2)3)26-22(30)16-8-6-5-7-9-16)27-28-23(29)31-14-17-10-11-18(24)13-19(17)25/h4-11,13,15,20H,1,12,14H2,2-3H3,(H,26,30)/t20-/m1/s1
InChIKeySRGXCXFOUJYKLS-HXUWFJFHSA-N
XLogP6.19
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.45
LogP ≤ 56.19
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

N-[1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3-methylbenzamide
CID 3559624
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-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
CID 126356245
N-[(1S)-1-[5-[(4-fluorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
CID 126336815
N-[(1R)-1-[5-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
CID 126348594
N-[(1R)-1-[5-(2-anilino-2-oxoethyl)sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-methylpropyl]-2,4-dichlorobenzamide
CID 126348929
N-[(1R)-1-[5-[2-(4-bromo-3-chloroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
CID 126361677
N-[(1S)-1-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
CID 2221797
2,4-dichloro-N-[(1R)-2-methyl-1-[5-[(4-nitrophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]propyl]benzamide
CID 126352594
N-[(1R)-1-[5-[2-(2-chloro-5-nitroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
CID 126369805
2,4-dichloro-N-[2-methyl-1-[5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]propyl]benzamide
CID 2954991
2-chloro-N-[2-methyl-1-[5-[2-oxo-2-(2,4,6-trichloroanilino)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]propyl]benzamide
CID 21379131

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide?
The IUPAC name of N-[(1R)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide (CID 126366407) is N-[(1R)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide.
What is the SMILES notation for N-[(1R)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide?
The canonical SMILES for N-[(1R)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide is C=CCn1c(SCc2ccc(Cl)cc2Cl)nnc1[C@H](NC(=O)c1ccccc1)C(C)C.
What is the InChIKey of N-[(1R)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide?
The InChIKey is SRGXCXFOUJYKLS-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H24Cl2N4OS/c1-4-12-29-21(20(15(2)3)26-22(30)16-8-6-5-7-9-16)27-28-23(29)31-14-17-10-11-18(24)13-19(17)25/h4-11,13,15,20H,1,12,14H2,2-3H3,(H,26,30)/t20-/m1/s1.
What are the key properties of N-[(1R)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide?
N-[(1R)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide has a molecular weight of 475.45 g/mol, XLogP of 6.19, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide is sourced from PubChem (CID 126366407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).