N-[2-(4-bromophenoxy)ethyl]-N-methyl-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide

C16H21BrN4O2S — CID 39968636

IUPACN-[2-(4-bromophenoxy)ethyl]-N-methyl-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCC(C)n1cnnc1SCC(=O)N(C)CCOc1ccc(Br)cc1
InChIInChI=1S/C16H21BrN4O2S/c1-12(2)21-11-18-19-16(21)24-10-15(22)20(3)8-9-23-14-6-4-13(17)5-7-14/h4-7,11-12H,8-10H2,1-3H3
InChIKeyFUHFQMWWZPBWPL-UHFFFAOYSA-N
MW413.34 g/mol
LogP3.25
Rot. Bonds8

About N-[2-(4-bromophenoxy)ethyl]-N-methyl-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide

N-[2-(4-bromophenoxy)ethyl]-N-methyl-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 39968636) has the molecular formula C16H21BrN4O2S and a molecular weight of 413.34 g/mol. Its IUPAC name is N-[2-(4-bromophenoxy)ethyl]-N-methyl-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[2-(4-bromophenoxy)ethyl]-N-methyl-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID39968636
Molecular FormulaC16H21BrN4O2S
Molecular Weight413.34 g/mol
Exact Mass412.06
IUPAC NameN-[2-(4-bromophenoxy)ethyl]-N-methyl-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCC(C)n1cnnc1SCC(=O)N(C)CCOc1ccc(Br)cc1
InChIInChI=1S/C16H21BrN4O2S/c1-12(2)21-11-18-19-16(21)24-10-15(22)20(3)8-9-23-14-6-4-13(17)5-7-14/h4-7,11-12H,8-10H2,1-3H3
InChIKeyFUHFQMWWZPBWPL-UHFFFAOYSA-N
XLogP3.25
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.34
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze N-[2-(4-bromophenoxy)ethyl]-N-methyl-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide with MolForge

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Related Compounds

2-(4-bromophenoxy)-N'-[2-[(4-methyl-1,2,4-triazol-3-yl)thio]-1-oxoethyl]acetohydrazide
CID 4779956
N-[2-(2-fluorophenoxy)ethyl]-N-methyl-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 55544842
4-[5-[2-(4-Bromophenoxy)ethylsulfanyl]-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]morpholine
CID 56239460
4-[5-[2-(3-Bromophenoxy)ethylsulfanyl]-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]morpholine
CID 56239597
N-[1-(4-fluorophenoxy)propan-2-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 86821376
N-[2-(4-fluorophenoxy)ethyl]-N-methyl-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 133823984
Methyl 2-{[5-(4-bromophenoxymethyl)-4-ethyl-1,2,4-triazol-3-YL]sulfanyl}acetate
CID 1163238
2-[[5-[(4-bromophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylacetamide
CID 1163283
2-[[5-[(4-bromophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylacetamide
CID 1176764
2-({4-allyl-5-[(4-bromophenoxy)methyl]-4H-1,2,4-triazol-3-yl}thio)acetamide
CID 2215437
2-[[5-[(4-Bromophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,6-dimethylpiperidin-1-yl)ethanone
CID 3170277
N-[2-(4-bromophenoxy)ethyl]-N-methyl-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 8564608

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-bromophenoxy)ethyl]-N-methyl-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-[2-(4-bromophenoxy)ethyl]-N-methyl-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 39968636) is N-[2-(4-bromophenoxy)ethyl]-N-methyl-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[2-(4-bromophenoxy)ethyl]-N-methyl-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-[2-(4-bromophenoxy)ethyl]-N-methyl-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is CC(C)n1cnnc1SCC(=O)N(C)CCOc1ccc(Br)cc1.
What is the InChIKey of N-[2-(4-bromophenoxy)ethyl]-N-methyl-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is FUHFQMWWZPBWPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN4O2S/c1-12(2)21-11-18-19-16(21)24-10-15(22)20(3)8-9-23-14-6-4-13(17)5-7-14/h4-7,11-12H,8-10H2,1-3H3.
What are the key properties of N-[2-(4-bromophenoxy)ethyl]-N-methyl-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-[2-(4-bromophenoxy)ethyl]-N-methyl-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 413.34 g/mol, XLogP of 3.25, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-bromophenoxy)ethyl]-N-methyl-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 39968636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).