N-(4-bromo-3-methylphenyl)-2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide

C18H22BrN5OS — CID 18204088

IUPACN-(4-bromo-3-methylphenyl)-2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCc1cc(NC(=O)CSc2nnc(N3CCCC3)n2C2CC2)ccc1Br
InChIInChI=1S/C18H22BrN5OS/c1-12-10-13(4-7-15(12)19)20-16(25)11-26-18-22-21-17(23-8-2-3-9-23)24(18)14-5-6-14/h4,7,10,14H,2-3,5-6,8-9,11H2,1H3,(H,20,25)
InChIKeyMKWMVGVIKVUIHQ-UHFFFAOYSA-N
MW436.38 g/mol
LogP4.01
Rot. Bonds6

About N-(4-bromo-3-methylphenyl)-2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide

N-(4-bromo-3-methylphenyl)-2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 18204088) has the molecular formula C18H22BrN5OS and a molecular weight of 436.38 g/mol. Its IUPAC name is N-(4-bromo-3-methylphenyl)-2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-bromo-3-methylphenyl)-2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID18204088
Molecular FormulaC18H22BrN5OS
Molecular Weight436.38 g/mol
Exact Mass435.07
IUPAC NameN-(4-bromo-3-methylphenyl)-2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCc1cc(NC(=O)CSc2nnc(N3CCCC3)n2C2CC2)ccc1Br
InChIInChI=1S/C18H22BrN5OS/c1-12-10-13(4-7-15(12)19)20-16(25)11-26-18-22-21-17(23-8-2-3-9-23)24(18)14-5-6-14/h4,7,10,14H,2-3,5-6,8-9,11H2,1H3,(H,20,25)
InChIKeyMKWMVGVIKVUIHQ-UHFFFAOYSA-N
XLogP4.01
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.38
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-(4-bromo-3-methylphenyl)-2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide with MolForge

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Related Compounds

N-(4-bromo-3-methylphenyl)-2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16586423
N-(3-chloro-4-methylphenyl)-2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 24591473
2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,5-dimethylphenyl)acetamide
CID 24591488
2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylphenyl)acetamide
CID 16586007
2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-pyrrolidin-1-ylphenyl)acetamide
CID 16586256
N-(4-chlorophenyl)-2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 24591507
2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-sulfamoylphenyl)acetamide
CID 16586332
N-(2-bromophenyl)-2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 16586072
N-(3-chloro-4-methylphenyl)-2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16586421
2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-sulfamoylphenyl)acetamide
CID 16586123
2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenyldiazenylphenyl)acetamide
CID 16586313
2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-iodo-2-methylphenyl)acetamide
CID 16586307

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-3-methylphenyl)-2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(4-bromo-3-methylphenyl)-2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 18204088) is N-(4-bromo-3-methylphenyl)-2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(4-bromo-3-methylphenyl)-2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(4-bromo-3-methylphenyl)-2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is Cc1cc(NC(=O)CSc2nnc(N3CCCC3)n2C2CC2)ccc1Br.
What is the InChIKey of N-(4-bromo-3-methylphenyl)-2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is MKWMVGVIKVUIHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrN5OS/c1-12-10-13(4-7-15(12)19)20-16(25)11-26-18-22-21-17(23-8-2-3-9-23)24(18)14-5-6-14/h4,7,10,14H,2-3,5-6,8-9,11H2,1H3,(H,20,25).
What are the key properties of N-(4-bromo-3-methylphenyl)-2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-(4-bromo-3-methylphenyl)-2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 436.38 g/mol, XLogP of 4.01, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-3-methylphenyl)-2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 18204088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).