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

C18H22ClN5OS — CID 24591473

IUPACN-(3-chloro-4-methylphenyl)-2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCc1ccc(NC(=O)CSc2nnc(N3CCCC3)n2C2CC2)cc1Cl
InChIInChI=1S/C18H22ClN5OS/c1-12-4-5-13(10-15(12)19)20-16(25)11-26-18-22-21-17(23-8-2-3-9-23)24(18)14-6-7-14/h4-5,10,14H,2-3,6-9,11H2,1H3,(H,20,25)
InChIKeyJSIYKKSDFAEGNY-UHFFFAOYSA-N
MW391.93 g/mol
LogP3.91
Rot. Bonds6

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

N-(3-chloro-4-methylphenyl)-2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 24591473) has the molecular formula C18H22ClN5OS and a molecular weight of 391.93 g/mol. Its IUPAC name is N-(3-chloro-4-methylphenyl)-2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-chloro-4-methylphenyl)-2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID24591473
Molecular FormulaC18H22ClN5OS
Molecular Weight391.93 g/mol
Exact Mass391.12
IUPAC NameN-(3-chloro-4-methylphenyl)-2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCc1ccc(NC(=O)CSc2nnc(N3CCCC3)n2C2CC2)cc1Cl
InChIInChI=1S/C18H22ClN5OS/c1-12-4-5-13(10-15(12)19)20-16(25)11-26-18-22-21-17(23-8-2-3-9-23)24(18)14-6-7-14/h4-5,10,14H,2-3,6-9,11H2,1H3,(H,20,25)
InChIKeyJSIYKKSDFAEGNY-UHFFFAOYSA-N
XLogP3.91
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.93
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-(3-chloro-4-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-(3-chloro-4-methylphenyl)-2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16586421
N-(4-chlorophenyl)-2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 24591507
N-(4-bromo-3-methylphenyl)-2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 18204088
2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylphenyl)acetamide
CID 16586007
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-pyrrolidin-1-ylphenyl)acetamide
CID 16586256
2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,6-dichlorophenyl)acetamide
CID 16586058
N-(3-chloro-4-methoxyphenyl)-2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16586434
N-(4-bromo-2-chlorophenyl)-2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 46694205
N-(4-bromo-3-methylphenyl)-2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16586423
N-(4-chlorophenyl)-2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16586463
2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenyldiazenylphenyl)acetamide
CID 16586313

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methylphenyl)-2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(3-chloro-4-methylphenyl)-2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 24591473) is N-(3-chloro-4-methylphenyl)-2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(3-chloro-4-methylphenyl)-2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(3-chloro-4-methylphenyl)-2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is Cc1ccc(NC(=O)CSc2nnc(N3CCCC3)n2C2CC2)cc1Cl.
What is the InChIKey of N-(3-chloro-4-methylphenyl)-2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is JSIYKKSDFAEGNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN5OS/c1-12-4-5-13(10-15(12)19)20-16(25)11-26-18-22-21-17(23-8-2-3-9-23)24(18)14-6-7-14/h4-5,10,14H,2-3,6-9,11H2,1H3,(H,20,25).
What are the key properties of N-(3-chloro-4-methylphenyl)-2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-(3-chloro-4-methylphenyl)-2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 391.93 g/mol, XLogP of 3.91, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methylphenyl)-2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 24591473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).