N-(4-bromo-2-chlorophenyl)-2-[[5-ethyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C17H20BrClN4O2S — CID 19716252

IUPACN-(4-bromo-2-chlorophenyl)-2-[[5-ethyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCc1nnc(SCC(=O)Nc2ccc(Br)cc2Cl)n1CC1CCCO1
InChIInChI=1S/C17H20BrClN4O2S/c1-2-15-21-22-17(23(15)9-12-4-3-7-25-12)26-10-16(24)20-14-6-5-11(18)8-13(14)19/h5-6,8,12H,2-4,7,9-10H2,1H3,(H,20,24)
InChIKeyGFMQIEVYWKIXFM-UHFFFAOYSA-N
MW459.80 g/mol
LogP4.17
Rot. Bonds7

About N-(4-bromo-2-chlorophenyl)-2-[[5-ethyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(4-bromo-2-chlorophenyl)-2-[[5-ethyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 19716252) has the molecular formula C17H20BrClN4O2S and a molecular weight of 459.80 g/mol. Its IUPAC name is N-(4-bromo-2-chlorophenyl)-2-[[5-ethyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-bromo-2-chlorophenyl)-2-[[5-ethyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID19716252
Molecular FormulaC17H20BrClN4O2S
Molecular Weight459.80 g/mol
Exact Mass458.02
IUPAC NameN-(4-bromo-2-chlorophenyl)-2-[[5-ethyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCc1nnc(SCC(=O)Nc2ccc(Br)cc2Cl)n1CC1CCCO1
InChIInChI=1S/C17H20BrClN4O2S/c1-2-15-21-22-17(23(15)9-12-4-3-7-25-12)26-10-16(24)20-14-6-5-11(18)8-13(14)19/h5-6,8,12H,2-4,7,9-10H2,1H3,(H,20,24)
InChIKeyGFMQIEVYWKIXFM-UHFFFAOYSA-N
XLogP4.17
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.80
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3-chloro-4-fluorophenyl)-2-[[5-ethyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19716289
N-(2,5-dimethoxyphenyl)-2-[[5-ethyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19716242
N-(1,3-benzodioxol-5-yl)-2-[[5-ethyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3212488
N-(2-chlorophenyl)-2-[[5-methyl-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1162749
2-[[4-(oxolan-2-ylmethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide
CID 19716988
N-(2-chlorophenyl)-2-[[4-[[(2S)-oxolan-2-yl]methyl]-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1162724
N-(2-chlorophenyl)-2-[[4-[[(2R)-oxolan-2-yl]methyl]-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1162723
2-[[5-(5-methylthiophen-3-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide
CID 19717548
N-(4-bromo-2-chlorophenyl)-2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 46694205
2-[[5-[(3-chloro-4-methylanilino)methyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 3168452
N-(5-chloro-2-methylphenyl)-2-[[5-[(4-fluoroanilino)methyl]-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1141669
N-(3,5-dimethylphenyl)-2-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16537563

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-chlorophenyl)-2-[[5-ethyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(4-bromo-2-chlorophenyl)-2-[[5-ethyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 19716252) is N-(4-bromo-2-chlorophenyl)-2-[[5-ethyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(4-bromo-2-chlorophenyl)-2-[[5-ethyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(4-bromo-2-chlorophenyl)-2-[[5-ethyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCc1nnc(SCC(=O)Nc2ccc(Br)cc2Cl)n1CC1CCCO1.
What is the InChIKey of N-(4-bromo-2-chlorophenyl)-2-[[5-ethyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is GFMQIEVYWKIXFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrClN4O2S/c1-2-15-21-22-17(23(15)9-12-4-3-7-25-12)26-10-16(24)20-14-6-5-11(18)8-13(14)19/h5-6,8,12H,2-4,7,9-10H2,1H3,(H,20,24).
What are the key properties of N-(4-bromo-2-chlorophenyl)-2-[[5-ethyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(4-bromo-2-chlorophenyl)-2-[[5-ethyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 459.80 g/mol, XLogP of 4.17, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-chlorophenyl)-2-[[5-ethyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 19716252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).