(E)-3-(2-chlorophenyl)-N-[[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]prop-2-enamide

C20H17Cl3N4OS — CID 126359724

IUPAC(E)-3-(2-chlorophenyl)-N-[[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]prop-2-enamide
SMILESCn1c(CNC(=O)/C=C/c2ccccc2Cl)nnc1SCc1ccc(Cl)cc1Cl
InChIInChI=1S/C20H17Cl3N4OS/c1-27-18(11-24-19(28)9-7-13-4-2-3-5-16(13)22)25-26-20(27)29-12-14-6-8-15(21)10-17(14)23/h2-10H,11-12H2,1H3,(H,24,28)/b9-7+
InChIKeyAOSNRAASIKYBFV-VQHVLOKHSA-N
MW467.81 g/mol
LogP5.40
Rot. Bonds7

About (E)-3-(2-chlorophenyl)-N-[[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]prop-2-enamide

(E)-3-(2-chlorophenyl)-N-[[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]prop-2-enamide (PubChem CID 126359724) has the molecular formula C20H17Cl3N4OS and a molecular weight of 467.81 g/mol. Its IUPAC name is (E)-3-(2-chlorophenyl)-N-[[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2-chlorophenyl)-N-[[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]prop-2-enamide
PubChem CID126359724
Molecular FormulaC20H17Cl3N4OS
Molecular Weight467.81 g/mol
Exact Mass466.02
IUPAC Name(E)-3-(2-chlorophenyl)-N-[[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]prop-2-enamide
SMILESCn1c(CNC(=O)/C=C/c2ccccc2Cl)nnc1SCc1ccc(Cl)cc1Cl
InChIInChI=1S/C20H17Cl3N4OS/c1-27-18(11-24-19(28)9-7-13-4-2-3-5-16(13)22)25-26-20(27)29-12-14-6-8-15(21)10-17(14)23/h2-10H,11-12H2,1H3,(H,24,28)/b9-7+
InChIKeyAOSNRAASIKYBFV-VQHVLOKHSA-N
XLogP5.40
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.81
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-(2-chlorophenyl)-N-[[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-3-(2-chlorophenyl)-N-[[5-[(2-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]prop-2-enamide
CID 6311037
(E)-3-(2-chlorophenyl)-N-[[5-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]prop-2-enamide
CID 126360170
3-(2-chlorophenyl)-N-[[4-methyl-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]prop-2-enamide
CID 4563134
(E)-3-(2-chlorophenyl)-N-[[4-methyl-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]prop-2-enamide
CID 6150927
(E)-3-(2-chlorophenyl)-N-[[4-methyl-5-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]prop-2-enamide
CID 126346776
3-(2-chlorophenyl)-N-[[4-ethyl-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]prop-2-enamide
CID 3594379
3-(2-chlorophenyl)-N-[[5-[2-(2,4-dichloroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]prop-2-enamide
CID 3929352
(E)-3-(2-chlorophenyl)-N-[2-[5-(2-methoxyethylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]ethyl]prop-2-enamide
CID 126464180
N-benzyl-2-[[5-[(2,4-dichlorophenyl)methylsulfanylmethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126369109
2-chloro-N-[(1S)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 2212623
ethyl 2-[[2-[[5-[[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 126370652
N-[[5-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-3-(2-chlorophenyl)prop-2-enamide
CID 4534349

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-chlorophenyl)-N-[[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]prop-2-enamide?
The IUPAC name of (E)-3-(2-chlorophenyl)-N-[[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]prop-2-enamide (CID 126359724) is (E)-3-(2-chlorophenyl)-N-[[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(2-chlorophenyl)-N-[[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]prop-2-enamide?
The canonical SMILES for (E)-3-(2-chlorophenyl)-N-[[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]prop-2-enamide is Cn1c(CNC(=O)/C=C/c2ccccc2Cl)nnc1SCc1ccc(Cl)cc1Cl.
What is the InChIKey of (E)-3-(2-chlorophenyl)-N-[[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]prop-2-enamide?
The InChIKey is AOSNRAASIKYBFV-VQHVLOKHSA-N. The full InChI is InChI=1S/C20H17Cl3N4OS/c1-27-18(11-24-19(28)9-7-13-4-2-3-5-16(13)22)25-26-20(27)29-12-14-6-8-15(21)10-17(14)23/h2-10H,11-12H2,1H3,(H,24,28)/b9-7+.
What are the key properties of (E)-3-(2-chlorophenyl)-N-[[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]prop-2-enamide?
(E)-3-(2-chlorophenyl)-N-[[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]prop-2-enamide has a molecular weight of 467.81 g/mol, XLogP of 5.40, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-chlorophenyl)-N-[[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]prop-2-enamide is sourced from PubChem (CID 126359724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).