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

C15H17BrN4O2S — CID 1313606

IUPACN-[[5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]acetamide
SMILESCCn1c(CNC(C)=O)nnc1SCC(=O)c1ccc(Br)cc1
InChIInChI=1S/C15H17BrN4O2S/c1-3-20-14(8-17-10(2)21)18-19-15(20)23-9-13(22)11-4-6-12(16)7-5-11/h4-7H,3,8-9H2,1-2H3,(H,17,21)
InChIKeyPKDRJWQRDQYOPT-UHFFFAOYSA-N
MW397.30 g/mol
LogP2.67
Rot. Bonds7

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

N-[[5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]acetamide (PubChem CID 1313606) has the molecular formula C15H17BrN4O2S and a molecular weight of 397.30 g/mol. Its IUPAC name is N-[[5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]acetamide
PubChem CID1313606
Molecular FormulaC15H17BrN4O2S
Molecular Weight397.30 g/mol
Exact Mass396.03
IUPAC NameN-[[5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]acetamide
SMILESCCn1c(CNC(C)=O)nnc1SCC(=O)c1ccc(Br)cc1
InChIInChI=1S/C15H17BrN4O2S/c1-3-20-14(8-17-10(2)21)18-19-15(20)23-9-13(22)11-4-6-12(16)7-5-11/h4-7H,3,8-9H2,1-2H3,(H,17,21)
InChIKeyPKDRJWQRDQYOPT-UHFFFAOYSA-N
XLogP2.67
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.30
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[[5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[1-(4-allyl-5-{[2-(4-bromophenyl)-2-oxoethyl]thio}-4H-1,2,4-triazol-3-yl)-3-methylbutyl]-2-thiophenecarboxamide
CID 2958287
2-bromo-N-[1-(5-{[2-(cyclohexylamino)-2-oxoethyl]sulfanyl}-4-methyl-4H-1,2,4-triazol-3-yl)ethyl]benzamide
CID 6495227
4-bromo-N'-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide
CID 1014782
N-[(4-allyl-5-{[2-(4-bromophenyl)-2-oxoethyl]thio}-4H-1,2,4-triazol-3-yl)methyl]-2-thiophenecarboxamide
CID 2213091
1-(4-Bromophenyl)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 16316114
2-bromo-N-[1-(5-{[2-(cyclopentylamino)-2-oxoethyl]sulfanyl}-4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]benzamide
CID 6495946
2-bromo-N-[1-(5-{[2-(4,5-dihydro-1,3-thiazol-2-ylamino)-2-oxoethyl]sulfanyl}-4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]benzamide
CID 6497665
2-bromo-N-[1-(5-{[2-(4,5-dihydro-1,3-thiazol-2-ylamino)-2-oxoethyl]sulfanyl}-4-methyl-4H-1,2,4-triazol-3-yl)ethyl]benzamide
CID 6497701
2-bromo-N-[(5-{[2-(4,5-dihydro-1,3-thiazol-2-ylamino)-2-oxoethyl]sulfanyl}-4-ethyl-4H-1,2,4-triazol-3-yl)methyl]benzamide
CID 6497675
1-(4-Bromophenyl)-2-[(5-methyl-4H-1,2,4-triazol-3-YL)thio]ethanone
CID 830886
1-(4-Bromophenyl)-2-[[5-(methoxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2993799
1-(4-Bromophenyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 4884836

Frequently Asked Questions

What is the IUPAC name of N-[[5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]acetamide?
The IUPAC name of N-[[5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]acetamide (CID 1313606) is N-[[5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]acetamide.
What is the SMILES notation for N-[[5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]acetamide?
The canonical SMILES for N-[[5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]acetamide is CCn1c(CNC(C)=O)nnc1SCC(=O)c1ccc(Br)cc1.
What is the InChIKey of N-[[5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]acetamide?
The InChIKey is PKDRJWQRDQYOPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN4O2S/c1-3-20-14(8-17-10(2)21)18-19-15(20)23-9-13(22)11-4-6-12(16)7-5-11/h4-7H,3,8-9H2,1-2H3,(H,17,21).
What are the key properties of N-[[5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]acetamide?
N-[[5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]acetamide has a molecular weight of 397.30 g/mol, XLogP of 2.67, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]acetamide is sourced from PubChem (CID 1313606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).