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

C16H19BrN4OS — CID 17459038

IUPAC2-[[5-(3-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-cyclopropylethyl)acetamide
SMILESCC(NC(=O)CSc1nnc(-c2cccc(Br)c2)n1C)C1CC1
InChIInChI=1S/C16H19BrN4OS/c1-10(11-6-7-11)18-14(22)9-23-16-20-19-15(21(16)2)12-4-3-5-13(17)8-12/h3-5,8,10-11H,6-7,9H2,1-2H3,(H,18,22)
InChIKeyDULYCIMLOZGYPC-UHFFFAOYSA-N
MW395.33 g/mol
LogP3.25
Rot. Bonds6

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

2-[[5-(3-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-cyclopropylethyl)acetamide (PubChem CID 17459038) has the molecular formula C16H19BrN4OS and a molecular weight of 395.33 g/mol. Its IUPAC name is 2-[[5-(3-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-cyclopropylethyl)acetamide.

Molecular Properties

Compound Name2-[[5-(3-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-cyclopropylethyl)acetamide
PubChem CID17459038
Molecular FormulaC16H19BrN4OS
Molecular Weight395.33 g/mol
Exact Mass394.05
IUPAC Name2-[[5-(3-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-cyclopropylethyl)acetamide
SMILESCC(NC(=O)CSc1nnc(-c2cccc(Br)c2)n1C)C1CC1
InChIInChI=1S/C16H19BrN4OS/c1-10(11-6-7-11)18-14(22)9-23-16-20-19-15(21(16)2)12-4-3-5-13(17)8-12/h3-5,8,10-11H,6-7,9H2,1-2H3,(H,18,22)
InChIKeyDULYCIMLOZGYPC-UHFFFAOYSA-N
XLogP3.25
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.33
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[5-(3-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 53263254
2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-cyclopropylethyl)acetamide
CID 55402196
N-(dicyclopropylmethyl)-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 30240443
2-[[5-(3-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(4-hydroxyphenyl)methylideneamino]acetamide
CID 135548495
N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[[5-(3-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 135549802
N-[(1S)-1-cyclopropylethyl]-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 8917176
N-[(1S)-1-cyclopropylethyl]-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 8883706
N-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 6599965
N-(3-bromophenyl)-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 3730071
2-[[5-(3-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-pentan-2-ylacetamide
CID 18079390
1-(4-bromophenyl)-2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 1021740
2-[[5-(3-aminophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-bromophenyl)acetamide
CID 1346507

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-cyclopropylethyl)acetamide?
The IUPAC name of 2-[[5-(3-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-cyclopropylethyl)acetamide (CID 17459038) is 2-[[5-(3-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-cyclopropylethyl)acetamide.
What is the SMILES notation for 2-[[5-(3-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-cyclopropylethyl)acetamide?
The canonical SMILES for 2-[[5-(3-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-cyclopropylethyl)acetamide is CC(NC(=O)CSc1nnc(-c2cccc(Br)c2)n1C)C1CC1.
What is the InChIKey of 2-[[5-(3-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-cyclopropylethyl)acetamide?
The InChIKey is DULYCIMLOZGYPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN4OS/c1-10(11-6-7-11)18-14(22)9-23-16-20-19-15(21(16)2)12-4-3-5-13(17)8-12/h3-5,8,10-11H,6-7,9H2,1-2H3,(H,18,22).
What are the key properties of 2-[[5-(3-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-cyclopropylethyl)acetamide?
2-[[5-(3-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-cyclopropylethyl)acetamide has a molecular weight of 395.33 g/mol, XLogP of 3.25, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(3-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-cyclopropylethyl)acetamide is sourced from PubChem (CID 17459038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).