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

C13H14BrN3S — CID 47096152

IUPAC3-[(2-bromophenyl)methylsulfanyl]-5-methyl-4-prop-2-enyl-1,2,4-triazole
SMILESC=CCn1c(C)nnc1SCc1ccccc1Br
InChIInChI=1S/C13H14BrN3S/c1-3-8-17-10(2)15-16-13(17)18-9-11-6-4-5-7-12(11)14/h3-7H,1,8-9H2,2H3
InChIKeyGULIAPNFGFWWBX-UHFFFAOYSA-N
MW324.25 g/mol
LogP3.83
Rot. Bonds5

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

3-[(2-bromophenyl)methylsulfanyl]-5-methyl-4-prop-2-enyl-1,2,4-triazole (PubChem CID 47096152) has the molecular formula C13H14BrN3S and a molecular weight of 324.25 g/mol. Its IUPAC name is 3-[(2-bromophenyl)methylsulfanyl]-5-methyl-4-prop-2-enyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[(2-bromophenyl)methylsulfanyl]-5-methyl-4-prop-2-enyl-1,2,4-triazole
PubChem CID47096152
Molecular FormulaC13H14BrN3S
Molecular Weight324.25 g/mol
Exact Mass323.01
IUPAC Name3-[(2-bromophenyl)methylsulfanyl]-5-methyl-4-prop-2-enyl-1,2,4-triazole
SMILESC=CCn1c(C)nnc1SCc1ccccc1Br
InChIInChI=1S/C13H14BrN3S/c1-3-8-17-10(2)15-16-13(17)18-9-11-6-4-5-7-12(11)14/h3-7H,1,8-9H2,2H3
InChIKeyGULIAPNFGFWWBX-UHFFFAOYSA-N
XLogP3.83
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.25
LogP ≤ 53.83
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-methyl-5-(naphthalen-1-ylmethylsulfanyl)-4-prop-2-enyl-1,2,4-triazole
CID 19715821
[5-[(2-bromophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]-phenylmethanol
CID 43926571
3-[(5-bromo-2-fluorophenyl)methylsulfanyl]-5-methyl-4-prop-2-enyl-1,2,4-triazole
CID 60593744
3-[2-(2-chlorophenyl)ethylsulfanyl]-5-methyl-4-prop-2-enyl-1,2,4-triazole
CID 60603452
N-(2-bromophenyl)-2-[[2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetamide
CID 27940963
3-(4-bromophenyl)-5-(naphthalen-1-ylmethylsulfanyl)-4-prop-2-enyl-1,2,4-triazole
CID 19729459
2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-benzothiazole
CID 78765201
7-bromo-4-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]chromen-2-one
CID 30400025
4-[5-[(2-bromophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]pyridine
CID 51173024
3-(2-methylphenyl)-5-(naphthalen-1-ylmethylsulfanyl)-4-prop-2-enyl-1,2,4-triazole
CID 17383755
3-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-5-methyl-4-prop-2-enyl-1,2,4-triazole
CID 47119486
4-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-phenyl-1,3-thiazole
CID 2451950

Frequently Asked Questions

What is the IUPAC name of 3-[(2-bromophenyl)methylsulfanyl]-5-methyl-4-prop-2-enyl-1,2,4-triazole?
The IUPAC name of 3-[(2-bromophenyl)methylsulfanyl]-5-methyl-4-prop-2-enyl-1,2,4-triazole (CID 47096152) is 3-[(2-bromophenyl)methylsulfanyl]-5-methyl-4-prop-2-enyl-1,2,4-triazole.
What is the SMILES notation for 3-[(2-bromophenyl)methylsulfanyl]-5-methyl-4-prop-2-enyl-1,2,4-triazole?
The canonical SMILES for 3-[(2-bromophenyl)methylsulfanyl]-5-methyl-4-prop-2-enyl-1,2,4-triazole is C=CCn1c(C)nnc1SCc1ccccc1Br.
What is the InChIKey of 3-[(2-bromophenyl)methylsulfanyl]-5-methyl-4-prop-2-enyl-1,2,4-triazole?
The InChIKey is GULIAPNFGFWWBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3S/c1-3-8-17-10(2)15-16-13(17)18-9-11-6-4-5-7-12(11)14/h3-7H,1,8-9H2,2H3.
What are the key properties of 3-[(2-bromophenyl)methylsulfanyl]-5-methyl-4-prop-2-enyl-1,2,4-triazole?
3-[(2-bromophenyl)methylsulfanyl]-5-methyl-4-prop-2-enyl-1,2,4-triazole has a molecular weight of 324.25 g/mol, XLogP of 3.83, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-bromophenyl)methylsulfanyl]-5-methyl-4-prop-2-enyl-1,2,4-triazole is sourced from PubChem (CID 47096152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).