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

C19H18BrN3S — CID 2205515

IUPAC3-[(4-bromophenyl)methylsulfanyl]-5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazole
SMILESC=CCn1c(SCc2ccc(Br)cc2)nnc1-c1cccc(C)c1
InChIInChI=1S/C19H18BrN3S/c1-3-11-23-18(16-6-4-5-14(2)12-16)21-22-19(23)24-13-15-7-9-17(20)10-8-15/h3-10,12H,1,11,13H2,2H3
InChIKeyVALFSBFEQYOCCS-UHFFFAOYSA-N
MW400.35 g/mol
LogP5.49
Rot. Bonds6

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

3-[(4-bromophenyl)methylsulfanyl]-5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazole (PubChem CID 2205515) has the molecular formula C19H18BrN3S and a molecular weight of 400.35 g/mol. Its IUPAC name is 3-[(4-bromophenyl)methylsulfanyl]-5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[(4-bromophenyl)methylsulfanyl]-5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazole
PubChem CID2205515
Molecular FormulaC19H18BrN3S
Molecular Weight400.35 g/mol
Exact Mass399.04
IUPAC Name3-[(4-bromophenyl)methylsulfanyl]-5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazole
SMILESC=CCn1c(SCc2ccc(Br)cc2)nnc1-c1cccc(C)c1
InChIInChI=1S/C19H18BrN3S/c1-3-11-23-18(16-6-4-5-14(2)12-16)21-22-19(23)24-13-15-7-9-17(20)10-8-15/h3-10,12H,1,11,13H2,2H3
InChIKeyVALFSBFEQYOCCS-UHFFFAOYSA-N
XLogP5.49
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.35
LogP ≤ 55.49
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-[(4-bromophenyl)methylsulfanyl]-5-(2-methylphenyl)-4-prop-2-enyl-1,2,4-triazole
CID 19729874
3-(4-bromophenyl)-5-[(3-chlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 19729460
2-[5-[(4-bromophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]pyridine
CID 1034360
3-(4-bromophenyl)-5-[(4-nitrophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 3642332
3-[(4-tert-butylphenyl)methylsulfanyl]-5-(3-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazole
CID 5189138
3-[(4-chlorophenyl)methylsulfanyl]-5-phenyl-4-prop-2-enyl-1,2,4-triazole
CID 3962310
3-[(4-bromophenyl)methylsulfanyl]-5-ethyl-4-prop-2-enyl-1,2,4-triazole
CID 19716545
3-(4-chlorophenyl)-5-[(4-phenylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 7875436
3-[(4-bromophenyl)methylsulfanyl]-5-propan-2-yl-4-prop-2-enyl-1,2,4-triazole
CID 19717160
3-(4-methylphenyl)-4-prop-2-enyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole
CID 19730256
N-(4-bromo-2-chlorophenyl)-2-[[5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19730109

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromophenyl)methylsulfanyl]-5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazole?
The IUPAC name of 3-[(4-bromophenyl)methylsulfanyl]-5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazole (CID 2205515) is 3-[(4-bromophenyl)methylsulfanyl]-5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazole.
What is the SMILES notation for 3-[(4-bromophenyl)methylsulfanyl]-5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazole?
The canonical SMILES for 3-[(4-bromophenyl)methylsulfanyl]-5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazole is C=CCn1c(SCc2ccc(Br)cc2)nnc1-c1cccc(C)c1.
What is the InChIKey of 3-[(4-bromophenyl)methylsulfanyl]-5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazole?
The InChIKey is VALFSBFEQYOCCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrN3S/c1-3-11-23-18(16-6-4-5-14(2)12-16)21-22-19(23)24-13-15-7-9-17(20)10-8-15/h3-10,12H,1,11,13H2,2H3.
What are the key properties of 3-[(4-bromophenyl)methylsulfanyl]-5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazole?
3-[(4-bromophenyl)methylsulfanyl]-5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazole has a molecular weight of 400.35 g/mol, XLogP of 5.49, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromophenyl)methylsulfanyl]-5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazole is sourced from PubChem (CID 2205515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).