N-[(4-chlorophenyl)methyl]-2-[(5-propan-2-yl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide

C17H21ClN4OS — CID 19717260

IUPACN-[(4-chlorophenyl)methyl]-2-[(5-propan-2-yl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESC=CCn1c(SCC(=O)NCc2ccc(Cl)cc2)nnc1C(C)C
InChIInChI=1S/C17H21ClN4OS/c1-4-9-22-16(12(2)3)20-21-17(22)24-11-15(23)19-10-13-5-7-14(18)8-6-13/h4-8,12H,1,9-11H2,2-3H3,(H,19,23)
InChIKeyGHPPYJPGPHKDHL-UHFFFAOYSA-N
MW364.90 g/mol
LogP3.65
Rot. Bonds8

About N-[(4-chlorophenyl)methyl]-2-[(5-propan-2-yl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide

N-[(4-chlorophenyl)methyl]-2-[(5-propan-2-yl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 19717260) has the molecular formula C17H21ClN4OS and a molecular weight of 364.90 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-2-[(5-propan-2-yl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-2-[(5-propan-2-yl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID19717260
Molecular FormulaC17H21ClN4OS
Molecular Weight364.90 g/mol
Exact Mass364.11
IUPAC NameN-[(4-chlorophenyl)methyl]-2-[(5-propan-2-yl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESC=CCn1c(SCC(=O)NCc2ccc(Cl)cc2)nnc1C(C)C
InChIInChI=1S/C17H21ClN4OS/c1-4-9-22-16(12(2)3)20-21-17(22)24-11-15(23)19-10-13-5-7-14(18)8-6-13/h4-8,12H,1,9-11H2,2-3H3,(H,19,23)
InChIKeyGHPPYJPGPHKDHL-UHFFFAOYSA-N
XLogP3.65
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.90
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-chlorophenyl)methyl]-2-[[5-[1-(3,5-dimethylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17306278
2-[(5-amino-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-chlorophenyl)methyl]acetamide
CID 134001517
N-[(1R)-1-[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-4-chlorobenzamide
CID 126359558
N-[(4-chlorophenyl)methyl]-2-[[5-(3,4-dichlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17301391
N-[(4-chlorophenyl)methyl]-2-[[5-(5-propan-2-ylthiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19720366
2-[[5-(4-bromophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-chlorophenyl)methyl]acetamide
CID 19729538
N-[(4-chlorophenyl)methyl]-2-[[5-[4-(2-methylpropoxy)phenyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19733133
N-[(1S)-1-[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-3-methylbutyl]-2-chlorobenzamide
CID 126362063
2-[[5-(5-chloro-2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-chlorophenyl)methyl]acetamide
CID 19731766
2-[[5-[1-(2-fluorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide
CID 43867583
N-[1-[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide
CID 21379226
N-benzyl-2-[[5-[1-(4-methoxyphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19640392

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-2-[(5-propan-2-yl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-2-[(5-propan-2-yl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 19717260) is N-[(4-chlorophenyl)methyl]-2-[(5-propan-2-yl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-2-[(5-propan-2-yl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-2-[(5-propan-2-yl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is C=CCn1c(SCC(=O)NCc2ccc(Cl)cc2)nnc1C(C)C.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-2-[(5-propan-2-yl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is GHPPYJPGPHKDHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN4OS/c1-4-9-22-16(12(2)3)20-21-17(22)24-11-15(23)19-10-13-5-7-14(18)8-6-13/h4-8,12H,1,9-11H2,2-3H3,(H,19,23).
What are the key properties of N-[(4-chlorophenyl)methyl]-2-[(5-propan-2-yl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-[(4-chlorophenyl)methyl]-2-[(5-propan-2-yl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 364.90 g/mol, XLogP of 3.65, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-2-[(5-propan-2-yl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 19717260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).