[5-[(2-bromophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]-phenylmethanol

C19H18BrN3OS — CID 43926571

IUPAC[5-[(2-bromophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]-phenylmethanol
SMILESC=CCn1c(SCc2ccccc2Br)nnc1C(O)c1ccccc1
InChIInChI=1S/C19H18BrN3OS/c1-2-12-23-18(17(24)14-8-4-3-5-9-14)21-22-19(23)25-13-15-10-6-7-11-16(15)20/h2-11,17,24H,1,12-13H2
InChIKeyGBPJXZMJBJUPSF-UHFFFAOYSA-N
MW416.34 g/mol
LogP4.60
Rot. Bonds7

About [5-[(2-bromophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]-phenylmethanol

[5-[(2-bromophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]-phenylmethanol (PubChem CID 43926571) has the molecular formula C19H18BrN3OS and a molecular weight of 416.34 g/mol. Its IUPAC name is [5-[(2-bromophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]-phenylmethanol.

Molecular Properties

Compound Name[5-[(2-bromophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]-phenylmethanol
PubChem CID43926571
Molecular FormulaC19H18BrN3OS
Molecular Weight416.34 g/mol
Exact Mass415.04
IUPAC Name[5-[(2-bromophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]-phenylmethanol
SMILESC=CCn1c(SCc2ccccc2Br)nnc1C(O)c1ccccc1
InChIInChI=1S/C19H18BrN3OS/c1-2-12-23-18(17(24)14-8-4-3-5-9-14)21-22-19(23)25-13-15-10-6-7-11-16(15)20/h2-11,17,24H,1,12-13H2
InChIKeyGBPJXZMJBJUPSF-UHFFFAOYSA-N
XLogP4.60
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.34
LogP ≤ 54.60
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

3-[(2-bromophenyl)methylsulfanyl]-5-methyl-4-prop-2-enyl-1,2,4-triazole
CID 47096152
3-[1-(4-bromophenoxy)ethyl]-5-[(2-chlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 19638055
3-[(2-chlorophenyl)methylsulfanyl]-5-[1-(2-methylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazole
CID 19635983
(S)-[5-[(2-chlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]-phenylmethanol
CID 1321333
3-methyl-5-(naphthalen-1-ylmethylsulfanyl)-4-prop-2-enyl-1,2,4-triazole
CID 19715821
3-[(2-chlorophenyl)methylsulfanyl]-5-[1-(2,4-dimethylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazole
CID 19643809
3-[(4-bromophenyl)methylsulfanyl]-5-propan-2-yl-4-prop-2-enyl-1,2,4-triazole
CID 19717160
3-[1-(4-methoxyphenoxy)ethyl]-5-(naphthalen-1-ylmethylsulfanyl)-4-prop-2-enyl-1,2,4-triazole
CID 17266496
3-(naphthalen-1-ylmethylsulfanyl)-5-[1-(4-propan-2-ylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazole
CID 19639287
N-(2-methoxyethyl)-2-[(5-propan-2-yl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide
CID 91635100
3-(4-bromophenyl)-5-(naphthalen-1-ylmethylsulfanyl)-4-prop-2-enyl-1,2,4-triazole
CID 19729459
N-[(1R)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
CID 126366407

Frequently Asked Questions

What is the IUPAC name of [5-[(2-bromophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]-phenylmethanol?
The IUPAC name of [5-[(2-bromophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]-phenylmethanol (CID 43926571) is [5-[(2-bromophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]-phenylmethanol.
What is the SMILES notation for [5-[(2-bromophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]-phenylmethanol?
The canonical SMILES for [5-[(2-bromophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]-phenylmethanol is C=CCn1c(SCc2ccccc2Br)nnc1C(O)c1ccccc1.
What is the InChIKey of [5-[(2-bromophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]-phenylmethanol?
The InChIKey is GBPJXZMJBJUPSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrN3OS/c1-2-12-23-18(17(24)14-8-4-3-5-9-14)21-22-19(23)25-13-15-10-6-7-11-16(15)20/h2-11,17,24H,1,12-13H2.
What are the key properties of [5-[(2-bromophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]-phenylmethanol?
[5-[(2-bromophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]-phenylmethanol has a molecular weight of 416.34 g/mol, XLogP of 4.60, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(2-bromophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]-phenylmethanol is sourced from PubChem (CID 43926571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).