4-bromo-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2-propan-2-yloxybenzamide

C16H21BrN4O2S — CID 56578408

IUPAC4-bromo-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2-propan-2-yloxybenzamide
SMILESCCn1c(CCNC(=O)c2ccc(Br)cc2OC(C)C)n[nH]c1=S
InChIInChI=1S/C16H21BrN4O2S/c1-4-21-14(19-20-16(21)24)7-8-18-15(22)12-6-5-11(17)9-13(12)23-10(2)3/h5-6,9-10H,4,7-8H2,1-3H3,(H,18,22)(H,20,24)
InChIKeyNZAJOEBKLMYRDP-UHFFFAOYSA-N
MW413.34 g/mol
LogP3.48
Rot. Bonds7

About 4-bromo-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2-propan-2-yloxybenzamide

4-bromo-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2-propan-2-yloxybenzamide (PubChem CID 56578408) has the molecular formula C16H21BrN4O2S and a molecular weight of 413.34 g/mol. Its IUPAC name is 4-bromo-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2-propan-2-yloxybenzamide.

Molecular Properties

Compound Name4-bromo-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2-propan-2-yloxybenzamide
PubChem CID56578408
Molecular FormulaC16H21BrN4O2S
Molecular Weight413.34 g/mol
Exact Mass412.06
IUPAC Name4-bromo-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2-propan-2-yloxybenzamide
SMILESCCn1c(CCNC(=O)c2ccc(Br)cc2OC(C)C)n[nH]c1=S
InChIInChI=1S/C16H21BrN4O2S/c1-4-21-14(19-20-16(21)24)7-8-18-15(22)12-6-5-11(17)9-13(12)23-10(2)3/h5-6,9-10H,4,7-8H2,1-3H3,(H,18,22)(H,20,24)
InChIKeyNZAJOEBKLMYRDP-UHFFFAOYSA-N
XLogP3.48
TPSA71.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.34
LogP ≤ 53.48
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

2-(4-bromo-2-fluorophenoxy)-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]acetamide
CID 56561968
4-bromo-N-(3-hydroxybutyl)-2-propan-2-yloxybenzamide
CID 111433738
2-(4-bromophenyl)sulfanyl-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]acetamide
CID 56578314
5-[(4-bromo-2-propan-2-yloxybenzoyl)amino]pentanoic acid
CID 119234529
N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2-oxo-1H-quinoline-4-carboxamide
CID 56803252
N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-1H-indole-2-carboxamide
CID 95179151
4-bromo-N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3,5-dimethoxybenzamide
CID 56535930
N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2-methylsulfanylacetamide
CID 99805831
3-chloro-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-5-methoxy-4-(3-methylbutoxy)benzamide
CID 56562290
3-[(4-bromo-2-ethylphenoxy)methyl]-4-ethyl-1H-1,2,4-triazole-5-thione
CID 53263767
5-(cyclopropylsulfamoyl)-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2-methylbenzamide
CID 56562296
4-bromo-N-(2-piperidin-3-ylethyl)-2-propan-2-yloxybenzamide;hydrochloride
CID 119555844

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2-propan-2-yloxybenzamide?
The IUPAC name of 4-bromo-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2-propan-2-yloxybenzamide (CID 56578408) is 4-bromo-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2-propan-2-yloxybenzamide.
What is the SMILES notation for 4-bromo-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2-propan-2-yloxybenzamide?
The canonical SMILES for 4-bromo-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2-propan-2-yloxybenzamide is CCn1c(CCNC(=O)c2ccc(Br)cc2OC(C)C)n[nH]c1=S.
What is the InChIKey of 4-bromo-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2-propan-2-yloxybenzamide?
The InChIKey is NZAJOEBKLMYRDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN4O2S/c1-4-21-14(19-20-16(21)24)7-8-18-15(22)12-6-5-11(17)9-13(12)23-10(2)3/h5-6,9-10H,4,7-8H2,1-3H3,(H,18,22)(H,20,24).
What are the key properties of 4-bromo-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2-propan-2-yloxybenzamide?
4-bromo-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2-propan-2-yloxybenzamide has a molecular weight of 413.34 g/mol, XLogP of 3.48, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2-propan-2-yloxybenzamide is sourced from PubChem (CID 56578408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).