3-(3-bromophenyl)-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]propanamide

C19H27BrN4OS — CID 60600956

IUPAC3-(3-bromophenyl)-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]propanamide
SMILESCSc1nnc(CCCNC(=O)CCc2cccc(Br)c2)n1CC(C)C
InChIInChI=1S/C19H27BrN4OS/c1-14(2)13-24-17(22-23-19(24)26-3)8-5-11-21-18(25)10-9-15-6-4-7-16(20)12-15/h4,6-7,12,14H,5,8-11,13H2,1-3H3,(H,21,25)
InChIKeyBBQXLVYQOHSGMR-UHFFFAOYSA-N
MW439.42 g/mol
LogP4.10
Rot. Bonds10

About 3-(3-bromophenyl)-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]propanamide

3-(3-bromophenyl)-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]propanamide (PubChem CID 60600956) has the molecular formula C19H27BrN4OS and a molecular weight of 439.42 g/mol. Its IUPAC name is 3-(3-bromophenyl)-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]propanamide.

Molecular Properties

Compound Name3-(3-bromophenyl)-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]propanamide
PubChem CID60600956
Molecular FormulaC19H27BrN4OS
Molecular Weight439.42 g/mol
Exact Mass438.11
IUPAC Name3-(3-bromophenyl)-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]propanamide
SMILESCSc1nnc(CCCNC(=O)CCc2cccc(Br)c2)n1CC(C)C
InChIInChI=1S/C19H27BrN4OS/c1-14(2)13-24-17(22-23-19(24)26-3)8-5-11-21-18(25)10-9-15-6-4-7-16(20)12-15/h4,6-7,12,14H,5,8-11,13H2,1-3H3,(H,21,25)
InChIKeyBBQXLVYQOHSGMR-UHFFFAOYSA-N
XLogP4.10
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.42
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-methyl-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]benzamide
CID 78810172
3-amino-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-3-phenylpropanamide
CID 119950139
1-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-3-phenylurea
CID 56810307
2-(4-methylphenyl)sulfanyl-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]acetamide
CID 55391175
2-fluoro-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]benzamide
CID 55391316
N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-3-(2-phenylethenylsulfonylamino)propanamide
CID 55407895
2,2-dimethyl-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]propanamide
CID 60600843
3-(dimethylamino)-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]benzamide
CID 78810167
3-[5-[(3-bromophenyl)methylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]propanamide
CID 51202626
2-[ethyl(methyl)amino]-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-2-phenylacetamide
CID 56509656
2-(2,4-dichlorophenoxy)-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]acetamide
CID 55391087
N-[2-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propylamino]-2-oxoethyl]cyclopropanecarboxamide
CID 52682080

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromophenyl)-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]propanamide?
The IUPAC name of 3-(3-bromophenyl)-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]propanamide (CID 60600956) is 3-(3-bromophenyl)-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]propanamide.
What is the SMILES notation for 3-(3-bromophenyl)-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]propanamide?
The canonical SMILES for 3-(3-bromophenyl)-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]propanamide is CSc1nnc(CCCNC(=O)CCc2cccc(Br)c2)n1CC(C)C.
What is the InChIKey of 3-(3-bromophenyl)-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]propanamide?
The InChIKey is BBQXLVYQOHSGMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27BrN4OS/c1-14(2)13-24-17(22-23-19(24)26-3)8-5-11-21-18(25)10-9-15-6-4-7-16(20)12-15/h4,6-7,12,14H,5,8-11,13H2,1-3H3,(H,21,25).
What are the key properties of 3-(3-bromophenyl)-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]propanamide?
3-(3-bromophenyl)-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]propanamide has a molecular weight of 439.42 g/mol, XLogP of 4.10, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromophenyl)-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]propanamide is sourced from PubChem (CID 60600956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).