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

C14H16BrN3S — CID 19716545

IUPAC3-[(4-bromophenyl)methylsulfanyl]-5-ethyl-4-prop-2-enyl-1,2,4-triazole
SMILESC=CCn1c(CC)nnc1SCc1ccc(Br)cc1
InChIInChI=1S/C14H16BrN3S/c1-3-9-18-13(4-2)16-17-14(18)19-10-11-5-7-12(15)8-6-11/h3,5-8H,1,4,9-10H2,2H3
InChIKeyAPEIIHXTQXEYRD-UHFFFAOYSA-N
MW338.27 g/mol
LogP4.08
Rot. Bonds6

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

3-[(4-bromophenyl)methylsulfanyl]-5-ethyl-4-prop-2-enyl-1,2,4-triazole (PubChem CID 19716545) has the molecular formula C14H16BrN3S and a molecular weight of 338.27 g/mol. Its IUPAC name is 3-[(4-bromophenyl)methylsulfanyl]-5-ethyl-4-prop-2-enyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[(4-bromophenyl)methylsulfanyl]-5-ethyl-4-prop-2-enyl-1,2,4-triazole
PubChem CID19716545
Molecular FormulaC14H16BrN3S
Molecular Weight338.27 g/mol
Exact Mass337.02
IUPAC Name3-[(4-bromophenyl)methylsulfanyl]-5-ethyl-4-prop-2-enyl-1,2,4-triazole
SMILESC=CCn1c(CC)nnc1SCc1ccc(Br)cc1
InChIInChI=1S/C14H16BrN3S/c1-3-9-18-13(4-2)16-17-14(18)19-10-11-5-7-12(15)8-6-11/h3,5-8H,1,4,9-10H2,2H3
InChIKeyAPEIIHXTQXEYRD-UHFFFAOYSA-N
XLogP4.08
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.27
LogP ≤ 54.08
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-bromophenyl)methylsulfanyl]-5-[(4-ethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole
CID 2463550
3-[(4-bromophenyl)methylsulfanyl]-5-ethyl-4-propyl-1,2,4-triazole
CID 17283963
3-[(4-bromophenyl)methylsulfanyl]-5-propan-2-yl-4-prop-2-enyl-1,2,4-triazole
CID 19717160
3-[(4-bromophenyl)methylsulfanyl]-5-[(2-methoxyphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole
CID 4665547
3-ethyl-5-[(3-fluorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 19716547
3-[(4-bromophenyl)methylsulfanyl]-5-(2-methylphenyl)-4-prop-2-enyl-1,2,4-triazole
CID 19729874
3-[(4-bromophenyl)methylsulfanyl]-5-[(2,4-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole
CID 19643474
3-[(4-bromophenyl)methylsulfanyl]-5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazole
CID 2205515
3-[(4-methylphenyl)methylsulfanyl]-5-[(4-methylphenyl)sulfanylmethyl]-4-prop-2-enyl-1,2,4-triazole
CID 21013590
3-[(4-chlorophenyl)methyl]-5-[(4-chlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 17302957
1-(4-bromophenyl)-2-[[5-[(4-ethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 21378358
2-[5-[(4-bromophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]pyridine
CID 1034360

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromophenyl)methylsulfanyl]-5-ethyl-4-prop-2-enyl-1,2,4-triazole?
The IUPAC name of 3-[(4-bromophenyl)methylsulfanyl]-5-ethyl-4-prop-2-enyl-1,2,4-triazole (CID 19716545) is 3-[(4-bromophenyl)methylsulfanyl]-5-ethyl-4-prop-2-enyl-1,2,4-triazole.
What is the SMILES notation for 3-[(4-bromophenyl)methylsulfanyl]-5-ethyl-4-prop-2-enyl-1,2,4-triazole?
The canonical SMILES for 3-[(4-bromophenyl)methylsulfanyl]-5-ethyl-4-prop-2-enyl-1,2,4-triazole is C=CCn1c(CC)nnc1SCc1ccc(Br)cc1.
What is the InChIKey of 3-[(4-bromophenyl)methylsulfanyl]-5-ethyl-4-prop-2-enyl-1,2,4-triazole?
The InChIKey is APEIIHXTQXEYRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN3S/c1-3-9-18-13(4-2)16-17-14(18)19-10-11-5-7-12(15)8-6-11/h3,5-8H,1,4,9-10H2,2H3.
What are the key properties of 3-[(4-bromophenyl)methylsulfanyl]-5-ethyl-4-prop-2-enyl-1,2,4-triazole?
3-[(4-bromophenyl)methylsulfanyl]-5-ethyl-4-prop-2-enyl-1,2,4-triazole has a molecular weight of 338.27 g/mol, XLogP of 4.08, 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-ethyl-4-prop-2-enyl-1,2,4-triazole is sourced from PubChem (CID 19716545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).