2-(4-bromophenyl)sulfanyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]acetamide

C13H15BrN4OS — CID 64546662

IUPAC2-(4-bromophenyl)sulfanyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]acetamide
SMILESO=C(CSc1ccc(Br)cc1)NCCCc1ncn[nH]1
InChIInChI=1S/C13H15BrN4OS/c14-10-3-5-11(6-4-10)20-8-13(19)15-7-1-2-12-16-9-17-18-12/h3-6,9H,1-2,7-8H2,(H,15,19)(H,16,17,18)
InChIKeyQZMUWZFLFFXQNH-UHFFFAOYSA-N
MW355.26 g/mol
LogP2.41
Rot. Bonds7

About 2-(4-bromophenyl)sulfanyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]acetamide

2-(4-bromophenyl)sulfanyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]acetamide (PubChem CID 64546662) has the molecular formula C13H15BrN4OS and a molecular weight of 355.26 g/mol. Its IUPAC name is 2-(4-bromophenyl)sulfanyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]acetamide.

Molecular Properties

Compound Name2-(4-bromophenyl)sulfanyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]acetamide
PubChem CID64546662
Molecular FormulaC13H15BrN4OS
Molecular Weight355.26 g/mol
Exact Mass354.01
IUPAC Name2-(4-bromophenyl)sulfanyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]acetamide
SMILESO=C(CSc1ccc(Br)cc1)NCCCc1ncn[nH]1
InChIInChI=1S/C13H15BrN4OS/c14-10-3-5-11(6-4-10)20-8-13(19)15-7-1-2-12-16-9-17-18-12/h3-6,9H,1-2,7-8H2,(H,15,19)(H,16,17,18)
InChIKeyQZMUWZFLFFXQNH-UHFFFAOYSA-N
XLogP2.41
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.26
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-methoxyphenyl)sulfanyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]acetamide
CID 64518766
2-(4-ethoxyphenyl)sulfanyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]acetamide
CID 64530215
3-chloro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]propanamide
CID 64530629
2-(thiophen-2-ylmethylsulfanyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]acetamide
CID 64519144
2-(4-methylphenyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]acetamide
CID 64548489
2-(4-chlorophenoxy)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]acetamide
CID 64517612
2-[(3-methylphenyl)methylsulfanyl]-N-[3-(1H-1,2,4-triazol-5-yl)propyl]acetamide
CID 64548279
4-hydroxy-N-[3-(1H-1,2,4-triazol-5-yl)propyl]pentanamide
CID 79192690
2-(3-amino-1,2,4-triazol-1-yl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]acetamide
CID 64518741
2-(3-aminopyrazol-1-yl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]acetamide
CID 64519510
2-(5-bromo-2-oxo-1-pyridinyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]acetamide
CID 64547769
4-methoxy-N-[3-(1H-1,2,4-triazol-5-yl)propyl]butanamide
CID 79001382

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)sulfanyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]acetamide?
The IUPAC name of 2-(4-bromophenyl)sulfanyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]acetamide (CID 64546662) is 2-(4-bromophenyl)sulfanyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]acetamide.
What is the SMILES notation for 2-(4-bromophenyl)sulfanyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]acetamide?
The canonical SMILES for 2-(4-bromophenyl)sulfanyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]acetamide is O=C(CSc1ccc(Br)cc1)NCCCc1ncn[nH]1.
What is the InChIKey of 2-(4-bromophenyl)sulfanyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]acetamide?
The InChIKey is QZMUWZFLFFXQNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN4OS/c14-10-3-5-11(6-4-10)20-8-13(19)15-7-1-2-12-16-9-17-18-12/h3-6,9H,1-2,7-8H2,(H,15,19)(H,16,17,18).
What are the key properties of 2-(4-bromophenyl)sulfanyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]acetamide?
2-(4-bromophenyl)sulfanyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]acetamide has a molecular weight of 355.26 g/mol, XLogP of 2.41, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)sulfanyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]acetamide is sourced from PubChem (CID 64546662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).