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

C14H17BrN4OS2 — CID 56578314

IUPAC2-(4-bromophenyl)sulfanyl-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]acetamide
SMILESCCn1c(CCNC(=O)CSc2ccc(Br)cc2)n[nH]c1=S
InChIInChI=1S/C14H17BrN4OS2/c1-2-19-12(17-18-14(19)21)7-8-16-13(20)9-22-11-5-3-10(15)4-6-11/h3-6H,2,7-9H2,1H3,(H,16,20)(H,18,21)
InChIKeyQBKZDMKMYXRLTO-UHFFFAOYSA-N
MW401.36 g/mol
LogP3.17
Rot. Bonds7

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

2-(4-bromophenyl)sulfanyl-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]acetamide (PubChem CID 56578314) has the molecular formula C14H17BrN4OS2 and a molecular weight of 401.36 g/mol. Its IUPAC name is 2-(4-bromophenyl)sulfanyl-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]acetamide.

Molecular Properties

Compound Name2-(4-bromophenyl)sulfanyl-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]acetamide
PubChem CID56578314
Molecular FormulaC14H17BrN4OS2
Molecular Weight401.36 g/mol
Exact Mass400.00
IUPAC Name2-(4-bromophenyl)sulfanyl-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]acetamide
SMILESCCn1c(CCNC(=O)CSc2ccc(Br)cc2)n[nH]c1=S
InChIInChI=1S/C14H17BrN4OS2/c1-2-19-12(17-18-14(19)21)7-8-16-13(20)9-22-11-5-3-10(15)4-6-11/h3-6H,2,7-9H2,1H3,(H,16,20)(H,18,21)
InChIKeyQBKZDMKMYXRLTO-UHFFFAOYSA-N
XLogP3.17
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.36
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2-methylsulfanylacetamide
CID 99805831
2-(4-bromo-2-fluorophenoxy)-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]acetamide
CID 56561968
2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]acetamide
CID 56535832
4-bromo-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2-propan-2-yloxybenzamide
CID 56578408
N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide
CID 56578504
N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-4-(imidazo[1,2-a]pyridin-2-ylmethylsulfanyl)benzamide
CID 56562225
2-(4-bromophenyl)sulfanyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]acetamide
CID 64546662
N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 56578188
2-(3,4-dimethylphenyl)sulfanyl-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]pyridine-3-carboxamide
CID 56578318
N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2-(2-phenylindol-1-yl)acetamide
CID 56578545
5-(4-bromophenyl)-N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]thiophene-2-carboxamide
CID 56576336
N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-1H-indole-2-carboxamide
CID 95179151

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)sulfanyl-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]acetamide?
The IUPAC name of 2-(4-bromophenyl)sulfanyl-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]acetamide (CID 56578314) is 2-(4-bromophenyl)sulfanyl-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]acetamide.
What is the SMILES notation for 2-(4-bromophenyl)sulfanyl-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]acetamide?
The canonical SMILES for 2-(4-bromophenyl)sulfanyl-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]acetamide is CCn1c(CCNC(=O)CSc2ccc(Br)cc2)n[nH]c1=S.
What is the InChIKey of 2-(4-bromophenyl)sulfanyl-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]acetamide?
The InChIKey is QBKZDMKMYXRLTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN4OS2/c1-2-19-12(17-18-14(19)21)7-8-16-13(20)9-22-11-5-3-10(15)4-6-11/h3-6H,2,7-9H2,1H3,(H,16,20)(H,18,21).
What are the key properties of 2-(4-bromophenyl)sulfanyl-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]acetamide?
2-(4-bromophenyl)sulfanyl-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]acetamide has a molecular weight of 401.36 g/mol, XLogP of 3.17, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)sulfanyl-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]acetamide is sourced from PubChem (CID 56578314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).