3-(5-chloro-2-methoxyphenyl)-5-[(2,6-dichlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole

C19H16Cl3N3OS — CID 17262974

IUPAC3-(5-chloro-2-methoxyphenyl)-5-[(2,6-dichlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
SMILESC=CCn1c(SCc2c(Cl)cccc2Cl)nnc1-c1cc(Cl)ccc1OC
InChIInChI=1S/C19H16Cl3N3OS/c1-3-9-25-18(13-10-12(20)7-8-17(13)26-2)23-24-19(25)27-11-14-15(21)5-4-6-16(14)22/h3-8,10H,1,9,11H2,2H3
InChIKeyOBKSWQUDEGSSEJ-UHFFFAOYSA-N
MW440.78 g/mol
LogP6.39
Rot. Bonds7

About 3-(5-chloro-2-methoxyphenyl)-5-[(2,6-dichlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole

3-(5-chloro-2-methoxyphenyl)-5-[(2,6-dichlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole (PubChem CID 17262974) has the molecular formula C19H16Cl3N3OS and a molecular weight of 440.78 g/mol. Its IUPAC name is 3-(5-chloro-2-methoxyphenyl)-5-[(2,6-dichlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(5-chloro-2-methoxyphenyl)-5-[(2,6-dichlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
PubChem CID17262974
Molecular FormulaC19H16Cl3N3OS
Molecular Weight440.78 g/mol
Exact Mass439.01
IUPAC Name3-(5-chloro-2-methoxyphenyl)-5-[(2,6-dichlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
SMILESC=CCn1c(SCc2c(Cl)cccc2Cl)nnc1-c1cc(Cl)ccc1OC
InChIInChI=1S/C19H16Cl3N3OS/c1-3-9-25-18(13-10-12(20)7-8-17(13)26-2)23-24-19(25)27-11-14-15(21)5-4-6-16(14)22/h3-8,10H,1,9,11H2,2H3
InChIKeyOBKSWQUDEGSSEJ-UHFFFAOYSA-N
XLogP6.39
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.78
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-(5-chloro-2-methoxyphenyl)-5-[(2,6-dichlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole 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

3-(5-chloro-2-methoxyphenyl)-5-[(4-chlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 17388486
3-(5-chloro-2-methoxyphenyl)-5-[(3-fluorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 19731678
2-[[5-(5-chloro-2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)acetamide
CID 17264936
2-[[5-(5-chloro-2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chlorophenyl)acetamide
CID 17271108
3-(3,4-dichlorophenyl)-5-[(2,6-dichlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 19729282
2-[[5-(5-chloro-2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-chlorophenyl)methyl]acetamide
CID 19731766
2-[[5-(5-chloro-2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 17301988
3-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-5-methyl-4-prop-2-enyl-1,2,4-triazole
CID 47119486
3-(5-chloro-2-methoxyphenyl)-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 17266236
2-[[5-(5-chloro-2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 19731743
2-[[5-(5-chloro-2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide
CID 17384028
3-(5-chloro-2-methoxyphenyl)-4-ethyl-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazole
CID 17267002

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2-methoxyphenyl)-5-[(2,6-dichlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole?
The IUPAC name of 3-(5-chloro-2-methoxyphenyl)-5-[(2,6-dichlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole (CID 17262974) is 3-(5-chloro-2-methoxyphenyl)-5-[(2,6-dichlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole.
What is the SMILES notation for 3-(5-chloro-2-methoxyphenyl)-5-[(2,6-dichlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole?
The canonical SMILES for 3-(5-chloro-2-methoxyphenyl)-5-[(2,6-dichlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole is C=CCn1c(SCc2c(Cl)cccc2Cl)nnc1-c1cc(Cl)ccc1OC.
What is the InChIKey of 3-(5-chloro-2-methoxyphenyl)-5-[(2,6-dichlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole?
The InChIKey is OBKSWQUDEGSSEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Cl3N3OS/c1-3-9-25-18(13-10-12(20)7-8-17(13)26-2)23-24-19(25)27-11-14-15(21)5-4-6-16(14)22/h3-8,10H,1,9,11H2,2H3.
What are the key properties of 3-(5-chloro-2-methoxyphenyl)-5-[(2,6-dichlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole?
3-(5-chloro-2-methoxyphenyl)-5-[(2,6-dichlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole has a molecular weight of 440.78 g/mol, XLogP of 6.39, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-2-methoxyphenyl)-5-[(2,6-dichlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole is sourced from PubChem (CID 17262974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).