N-(4-bromophenyl)-2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide

C18H18BrN5OS — CID 126624435

IUPACN-(4-bromophenyl)-2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide
SMILESCCn1c(SCC(=O)N(C)c2ccc(Br)cc2)nnc1-c1cccnc1
InChIInChI=1S/C18H18BrN5OS/c1-3-24-17(13-5-4-10-20-11-13)21-22-18(24)26-12-16(25)23(2)15-8-6-14(19)7-9-15/h4-11H,3,12H2,1-2H3
InChIKeyZFOWYJFBRJYZEB-UHFFFAOYSA-N
MW432.35 g/mol
LogP3.88
Rot. Bonds6

About N-(4-bromophenyl)-2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide

N-(4-bromophenyl)-2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide (PubChem CID 126624435) has the molecular formula C18H18BrN5OS and a molecular weight of 432.35 g/mol. Its IUPAC name is N-(4-bromophenyl)-2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide
PubChem CID126624435
Molecular FormulaC18H18BrN5OS
Molecular Weight432.35 g/mol
Exact Mass431.04
IUPAC NameN-(4-bromophenyl)-2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide
SMILESCCn1c(SCC(=O)N(C)c2ccc(Br)cc2)nnc1-c1cccnc1
InChIInChI=1S/C18H18BrN5OS/c1-3-24-17(13-5-4-10-20-11-13)21-22-18(24)26-12-16(25)23(2)15-8-6-14(19)7-9-15/h4-11H,3,12H2,1-2H3
InChIKeyZFOWYJFBRJYZEB-UHFFFAOYSA-N
XLogP3.88
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.35
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

1-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-3-(4-methylphenyl)propan-2-one
CID 146945409
2-[[5-(3,5-dimethoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylacetamide
CID 92645024
2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide
CID 83282745
2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
CID 3181256
2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,3,4-thiadiazol-2-yl)acetamide
CID 17303588
2-[[4-(4-bromophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(dimethylamino)phenyl]acetamide
CID 1390981
2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-fluorophenyl)acetamide
CID 1071824
N-(2-chloro-3-pyridinyl)-2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 17262883
N,N-diethyl-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1071679
1-(4-bromophenyl)-3-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propan-2-one
CID 149341891
2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-methyl-N-phenylacetamide
CID 40622774
2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-ethynylphenyl)acetamide
CID 126626347

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide?
The IUPAC name of N-(4-bromophenyl)-2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide (CID 126624435) is N-(4-bromophenyl)-2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide.
What is the SMILES notation for N-(4-bromophenyl)-2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide?
The canonical SMILES for N-(4-bromophenyl)-2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide is CCn1c(SCC(=O)N(C)c2ccc(Br)cc2)nnc1-c1cccnc1.
What is the InChIKey of N-(4-bromophenyl)-2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide?
The InChIKey is ZFOWYJFBRJYZEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrN5OS/c1-3-24-17(13-5-4-10-20-11-13)21-22-18(24)26-12-16(25)23(2)15-8-6-14(19)7-9-15/h4-11H,3,12H2,1-2H3.
What are the key properties of N-(4-bromophenyl)-2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide?
N-(4-bromophenyl)-2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide has a molecular weight of 432.35 g/mol, XLogP of 3.88, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide is sourced from PubChem (CID 126624435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).