N-(2,4-dichlorophenyl)-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide

C18H15Cl2N5OS — CID 22777320

IUPACN-(2,4-dichlorophenyl)-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESC=CCn1c(SCC(=O)Nc2ccc(Cl)cc2Cl)nnc1-c1ccncc1
InChIInChI=1S/C18H15Cl2N5OS/c1-2-9-25-17(12-5-7-21-8-6-12)23-24-18(25)27-11-16(26)22-15-4-3-13(19)10-14(15)20/h2-8,10H,1,9,11H2,(H,22,26)
InChIKeyNDDJUIGGAQKNRO-UHFFFAOYSA-N
MW420.33 g/mol
LogP4.56
Rot. Bonds7

About N-(2,4-dichlorophenyl)-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide

N-(2,4-dichlorophenyl)-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 22777320) has the molecular formula C18H15Cl2N5OS and a molecular weight of 420.33 g/mol. Its IUPAC name is N-(2,4-dichlorophenyl)-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2,4-dichlorophenyl)-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID22777320
Molecular FormulaC18H15Cl2N5OS
Molecular Weight420.33 g/mol
Exact Mass419.04
IUPAC NameN-(2,4-dichlorophenyl)-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESC=CCn1c(SCC(=O)Nc2ccc(Cl)cc2Cl)nnc1-c1ccncc1
InChIInChI=1S/C18H15Cl2N5OS/c1-2-9-25-17(12-5-7-21-8-6-12)23-24-18(25)27-11-16(26)22-15-4-3-13(19)10-14(15)20/h2-8,10H,1,9,11H2,(H,22,26)
InChIKeyNDDJUIGGAQKNRO-UHFFFAOYSA-N
XLogP4.56
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.33
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 92509539
N-(4-chloro-2-methylphenyl)-2-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2036801
N-(2,4-dichlorophenyl)-2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19724292
2-[[5-(4-bromophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dichlorophenyl)acetamide
CID 19729499
N-(4-bromo-2-chlorophenyl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 19728040
N-(2,4-dichlorophenyl)-2-[(5-pyridin-4-yl-4-pyrrol-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 26843357
2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dichloro-2-pyridinyl)acetamide
CID 3957534
N-(3-chlorophenyl)-2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 5104735
N-(4-fluorophenyl)-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1071185
N-(4-bromo-2-chlorophenyl)-2-[[5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19730109
2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide
CID 2047451
N-(5-chloro-2-methylphenyl)-2-[[5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19730116

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dichlorophenyl)-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(2,4-dichlorophenyl)-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 22777320) is N-(2,4-dichlorophenyl)-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(2,4-dichlorophenyl)-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(2,4-dichlorophenyl)-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is C=CCn1c(SCC(=O)Nc2ccc(Cl)cc2Cl)nnc1-c1ccncc1.
What is the InChIKey of N-(2,4-dichlorophenyl)-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is NDDJUIGGAQKNRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Cl2N5OS/c1-2-9-25-17(12-5-7-21-8-6-12)23-24-18(25)27-11-16(26)22-15-4-3-13(19)10-14(15)20/h2-8,10H,1,9,11H2,(H,22,26).
What are the key properties of N-(2,4-dichlorophenyl)-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-(2,4-dichlorophenyl)-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 420.33 g/mol, XLogP of 4.56, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dichlorophenyl)-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 22777320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).