2-[[5-[(4-bromophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C14H15BrN4O2S — CID 2215437

IUPAC2-[[5-[(4-bromophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESC=CCn1c(COc2ccc(Br)cc2)nnc1SCC(N)=O
InChIInChI=1S/C14H15BrN4O2S/c1-2-7-19-13(17-18-14(19)22-9-12(16)20)8-21-11-5-3-10(15)4-6-11/h2-6H,1,7-9H2,(H2,16,20)
InChIKeyIYUHUIGGOLKGJO-UHFFFAOYSA-N
MW383.27 g/mol
LogP2.38
Rot. Bonds8

About 2-[[5-[(4-bromophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

2-[[5-[(4-bromophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 2215437) has the molecular formula C14H15BrN4O2S and a molecular weight of 383.27 g/mol. Its IUPAC name is 2-[[5-[(4-bromophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound Name2-[[5-[(4-bromophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID2215437
Molecular FormulaC14H15BrN4O2S
Molecular Weight383.27 g/mol
Exact Mass382.01
IUPAC Name2-[[5-[(4-bromophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESC=CCn1c(COc2ccc(Br)cc2)nnc1SCC(N)=O
InChIInChI=1S/C14H15BrN4O2S/c1-2-7-19-13(17-18-14(19)22-9-12(16)20)8-21-11-5-3-10(15)4-6-11/h2-6H,1,7-9H2,(H2,16,20)
InChIKeyIYUHUIGGOLKGJO-UHFFFAOYSA-N
XLogP2.38
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.27
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(4-bromophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of 2-[[5-[(4-bromophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 2215437) is 2-[[5-[(4-bromophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for 2-[[5-[(4-bromophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for 2-[[5-[(4-bromophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is C=CCn1c(COc2ccc(Br)cc2)nnc1SCC(N)=O.
What is the InChIKey of 2-[[5-[(4-bromophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is IYUHUIGGOLKGJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN4O2S/c1-2-7-19-13(17-18-14(19)22-9-12(16)20)8-21-11-5-3-10(15)4-6-11/h2-6H,1,7-9H2,(H2,16,20).
What are the key properties of 2-[[5-[(4-bromophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
2-[[5-[(4-bromophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 383.27 g/mol, XLogP of 2.38, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(4-bromophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 2215437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).