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

C17H16BrN3OS — CID 19726284

IUPAC3-[(3-bromophenyl)methylsulfanyl]-5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazole
SMILESC=CCn1c(SCc2cccc(Br)c2)nnc1-c1ccoc1C
InChIInChI=1S/C17H16BrN3OS/c1-3-8-21-16(15-7-9-22-12(15)2)19-20-17(21)23-11-13-5-4-6-14(18)10-13/h3-7,9-10H,1,8,11H2,2H3
InChIKeyQXCVLRNJULKKFP-UHFFFAOYSA-N
MW390.31 g/mol
LogP5.09
Rot. Bonds6

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

3-[(3-bromophenyl)methylsulfanyl]-5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazole (PubChem CID 19726284) has the molecular formula C17H16BrN3OS and a molecular weight of 390.31 g/mol. Its IUPAC name is 3-[(3-bromophenyl)methylsulfanyl]-5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[(3-bromophenyl)methylsulfanyl]-5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazole
PubChem CID19726284
Molecular FormulaC17H16BrN3OS
Molecular Weight390.31 g/mol
Exact Mass389.02
IUPAC Name3-[(3-bromophenyl)methylsulfanyl]-5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazole
SMILESC=CCn1c(SCc2cccc(Br)c2)nnc1-c1ccoc1C
InChIInChI=1S/C17H16BrN3OS/c1-3-8-21-16(15-7-9-22-12(15)2)19-20-17(21)23-11-13-5-4-6-14(18)10-13/h3-7,9-10H,1,8,11H2,2H3
InChIKeyQXCVLRNJULKKFP-UHFFFAOYSA-N
XLogP5.09
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.31
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[(3-fluorophenyl)methylsulfanyl]-5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazole
CID 19726198
3-[(3-bromophenyl)methylsulfanyl]-5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazole
CID 7897444
3-[(2-bromo-4-fluorophenyl)methylsulfanyl]-5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazole
CID 16599744
3-(5-bromofuran-2-yl)-5-[(3-bromophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 19724981
3-[(4-bromophenyl)methylsulfanyl]-5-(2-methylphenyl)-4-prop-2-enyl-1,2,4-triazole
CID 19729874
3-[2-(3,5-dimethylpyrazol-1-yl)ethylsulfanyl]-5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazole
CID 56785084
3-(4-bromophenyl)-5-[(3-chlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 19729460
3-(2-methylfuran-3-yl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 51141220
3-(2-ethoxyphenyl)-5-[(3-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 19732004
3-[(4-bromophenyl)methylsulfanyl]-5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazole
CID 2205515
2-N,2-N-dimethyl-6-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine
CID 25463956
3-(2-chlorophenyl)-5-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 9439763

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromophenyl)methylsulfanyl]-5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazole?
The IUPAC name of 3-[(3-bromophenyl)methylsulfanyl]-5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazole (CID 19726284) is 3-[(3-bromophenyl)methylsulfanyl]-5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazole.
What is the SMILES notation for 3-[(3-bromophenyl)methylsulfanyl]-5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazole?
The canonical SMILES for 3-[(3-bromophenyl)methylsulfanyl]-5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazole is C=CCn1c(SCc2cccc(Br)c2)nnc1-c1ccoc1C.
What is the InChIKey of 3-[(3-bromophenyl)methylsulfanyl]-5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazole?
The InChIKey is QXCVLRNJULKKFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrN3OS/c1-3-8-21-16(15-7-9-22-12(15)2)19-20-17(21)23-11-13-5-4-6-14(18)10-13/h3-7,9-10H,1,8,11H2,2H3.
What are the key properties of 3-[(3-bromophenyl)methylsulfanyl]-5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazole?
3-[(3-bromophenyl)methylsulfanyl]-5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazole has a molecular weight of 390.31 g/mol, XLogP of 5.09, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromophenyl)methylsulfanyl]-5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazole is sourced from PubChem (CID 19726284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).