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

C19H17Cl2N3S — CID 2048259

IUPAC3-[(2,4-dichlorophenyl)methylsulfanyl]-5-(4-methylphenyl)-4-prop-2-enyl-1,2,4-triazole
SMILESC=CCn1c(SCc2ccc(Cl)cc2Cl)nnc1-c1ccc(C)cc1
InChIInChI=1S/C19H17Cl2N3S/c1-3-10-24-18(14-6-4-13(2)5-7-14)22-23-19(24)25-12-15-8-9-16(20)11-17(15)21/h3-9,11H,1,10,12H2,2H3
InChIKeyPPOAFOJNKFMAIS-UHFFFAOYSA-N
MW390.34 g/mol
LogP6.04
Rot. Bonds6

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

3-[(2,4-dichlorophenyl)methylsulfanyl]-5-(4-methylphenyl)-4-prop-2-enyl-1,2,4-triazole (PubChem CID 2048259) has the molecular formula C19H17Cl2N3S and a molecular weight of 390.34 g/mol. Its IUPAC name is 3-[(2,4-dichlorophenyl)methylsulfanyl]-5-(4-methylphenyl)-4-prop-2-enyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[(2,4-dichlorophenyl)methylsulfanyl]-5-(4-methylphenyl)-4-prop-2-enyl-1,2,4-triazole
PubChem CID2048259
Molecular FormulaC19H17Cl2N3S
Molecular Weight390.34 g/mol
Exact Mass389.05
IUPAC Name3-[(2,4-dichlorophenyl)methylsulfanyl]-5-(4-methylphenyl)-4-prop-2-enyl-1,2,4-triazole
SMILESC=CCn1c(SCc2ccc(Cl)cc2Cl)nnc1-c1ccc(C)cc1
InChIInChI=1S/C19H17Cl2N3S/c1-3-10-24-18(14-6-4-13(2)5-7-14)22-23-19(24)25-12-15-8-9-16(20)11-17(15)21/h3-9,11H,1,10,12H2,2H3
InChIKeyPPOAFOJNKFMAIS-UHFFFAOYSA-N
XLogP6.04
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.34
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(4-methylphenyl)-5-[(4-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 2039910
3-[(2-chlorophenyl)methylsulfanyl]-5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazole
CID 7201941
3-(4-chlorophenyl)-5-[(4-phenylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 7875436
3-(4-chlorophenyl)-5-methylsulfanyl-4-prop-2-enyl-1,2,4-triazole
CID 78763664
3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazole
CID 154756175
3-[(4-chlorophenyl)methylsulfanyl]-5-phenyl-4-prop-2-enyl-1,2,4-triazole
CID 3962310
3-[(5-chloro-1-methylimidazol-2-yl)methylsulfanyl]-5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazole
CID 27805942
3-(4-bromophenyl)-5-[(3-chlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 19729460
3-(4-fluorophenyl)-5-[(2-methoxy-5-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 8953088
3-[(2,4-dichlorophenyl)methylsulfanyl]-5-[1-(4-methoxyphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazole
CID 43883843
3-(3,4-dichlorophenyl)-5-[(2,6-dichlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 19729282
3-[(2,4-dichlorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazole
CID 3896541

Frequently Asked Questions

What is the IUPAC name of 3-[(2,4-dichlorophenyl)methylsulfanyl]-5-(4-methylphenyl)-4-prop-2-enyl-1,2,4-triazole?
The IUPAC name of 3-[(2,4-dichlorophenyl)methylsulfanyl]-5-(4-methylphenyl)-4-prop-2-enyl-1,2,4-triazole (CID 2048259) is 3-[(2,4-dichlorophenyl)methylsulfanyl]-5-(4-methylphenyl)-4-prop-2-enyl-1,2,4-triazole.
What is the SMILES notation for 3-[(2,4-dichlorophenyl)methylsulfanyl]-5-(4-methylphenyl)-4-prop-2-enyl-1,2,4-triazole?
The canonical SMILES for 3-[(2,4-dichlorophenyl)methylsulfanyl]-5-(4-methylphenyl)-4-prop-2-enyl-1,2,4-triazole is C=CCn1c(SCc2ccc(Cl)cc2Cl)nnc1-c1ccc(C)cc1.
What is the InChIKey of 3-[(2,4-dichlorophenyl)methylsulfanyl]-5-(4-methylphenyl)-4-prop-2-enyl-1,2,4-triazole?
The InChIKey is PPOAFOJNKFMAIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl2N3S/c1-3-10-24-18(14-6-4-13(2)5-7-14)22-23-19(24)25-12-15-8-9-16(20)11-17(15)21/h3-9,11H,1,10,12H2,2H3.
What are the key properties of 3-[(2,4-dichlorophenyl)methylsulfanyl]-5-(4-methylphenyl)-4-prop-2-enyl-1,2,4-triazole?
3-[(2,4-dichlorophenyl)methylsulfanyl]-5-(4-methylphenyl)-4-prop-2-enyl-1,2,4-triazole has a molecular weight of 390.34 g/mol, XLogP of 6.04, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,4-dichlorophenyl)methylsulfanyl]-5-(4-methylphenyl)-4-prop-2-enyl-1,2,4-triazole is sourced from PubChem (CID 2048259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).