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

C19H17BrN4O3S — CID 1254824

IUPAC3-(3-bromophenyl)-5-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
SMILESC=CCn1c(SCc2ccc(OC)c([N+](=O)[O-])c2)nnc1-c1cccc(Br)c1
InChIInChI=1S/C19H17BrN4O3S/c1-3-9-23-18(14-5-4-6-15(20)11-14)21-22-19(23)28-12-13-7-8-17(27-2)16(10-13)24(25)26/h3-8,10-11H,1,9,12H2,2H3
InChIKeyHWWXPDCLISHZCA-UHFFFAOYSA-N
MW461.34 g/mol
LogP5.10
Rot. Bonds8

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

3-(3-bromophenyl)-5-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole (PubChem CID 1254824) has the molecular formula C19H17BrN4O3S and a molecular weight of 461.34 g/mol. Its IUPAC name is 3-(3-bromophenyl)-5-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(3-bromophenyl)-5-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
PubChem CID1254824
Molecular FormulaC19H17BrN4O3S
Molecular Weight461.34 g/mol
Exact Mass460.02
IUPAC Name3-(3-bromophenyl)-5-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
SMILESC=CCn1c(SCc2ccc(OC)c([N+](=O)[O-])c2)nnc1-c1cccc(Br)c1
InChIInChI=1S/C19H17BrN4O3S/c1-3-9-23-18(14-5-4-6-15(20)11-14)21-22-19(23)28-12-13-7-8-17(27-2)16(10-13)24(25)26/h3-8,10-11H,1,9,12H2,2H3
InChIKeyHWWXPDCLISHZCA-UHFFFAOYSA-N
XLogP5.10
TPSA83.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.34
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3-bromophenyl)-5-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole?
The IUPAC name of 3-(3-bromophenyl)-5-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole (CID 1254824) is 3-(3-bromophenyl)-5-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole.
What is the SMILES notation for 3-(3-bromophenyl)-5-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole?
The canonical SMILES for 3-(3-bromophenyl)-5-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole is C=CCn1c(SCc2ccc(OC)c([N+](=O)[O-])c2)nnc1-c1cccc(Br)c1.
What is the InChIKey of 3-(3-bromophenyl)-5-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole?
The InChIKey is HWWXPDCLISHZCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrN4O3S/c1-3-9-23-18(14-5-4-6-15(20)11-14)21-22-19(23)28-12-13-7-8-17(27-2)16(10-13)24(25)26/h3-8,10-11H,1,9,12H2,2H3.
What are the key properties of 3-(3-bromophenyl)-5-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole?
3-(3-bromophenyl)-5-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole has a molecular weight of 461.34 g/mol, XLogP of 5.10, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromophenyl)-5-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole is sourced from PubChem (CID 1254824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).