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

C20H19Cl2N5OS — CID 92509539

IUPACN-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESC=CCn1c(SCC(=O)N[C@H](C)c2ccc(Cl)cc2Cl)nnc1-c1ccncc1
InChIInChI=1S/C20H19Cl2N5OS/c1-3-10-27-19(14-6-8-23-9-7-14)25-26-20(27)29-12-18(28)24-13(2)16-5-4-15(21)11-17(16)22/h3-9,11,13H,1,10,12H2,2H3,(H,24,28)/t13-/m1/s1
InChIKeyIVJBJDGYZNRZFL-CYBMUJFWSA-N
MW448.38 g/mol
LogP4.80
Rot. Bonds8

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

N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 92509539) has the molecular formula C20H19Cl2N5OS and a molecular weight of 448.38 g/mol. Its IUPAC name is N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID92509539
Molecular FormulaC20H19Cl2N5OS
Molecular Weight448.38 g/mol
Exact Mass447.07
IUPAC NameN-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESC=CCn1c(SCC(=O)N[C@H](C)c2ccc(Cl)cc2Cl)nnc1-c1ccncc1
InChIInChI=1S/C20H19Cl2N5OS/c1-3-10-27-19(14-6-8-23-9-7-14)25-26-20(27)29-12-18(28)24-13(2)16-5-4-15(21)11-17(16)22/h3-9,11,13H,1,10,12H2,2H3,(H,24,28)/t13-/m1/s1
InChIKeyIVJBJDGYZNRZFL-CYBMUJFWSA-N
XLogP4.80
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.38
LogP ≤ 54.80
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-[1-(2,4-dichlorophenyl)ethyl]-2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 112784646
N-(2,4-dichlorophenyl)-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 22777320
2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-phenylethyl]acetamide
CID 2206741
(2R)-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 41190269
N-[(1R)-1-(2,4-difluorophenyl)ethyl]-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7168713
2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-(2,4-dichlorophenyl)ethyl]acetamide
CID 2617110
2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-methoxypropan-2-yl)acetamide
CID 18126715
N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[[5-(4-propan-2-ylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17303171
N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2586497
N-(methylcarbamoyl)-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2816417
(2S)-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 40652564
N-[4-[(2R)-butan-2-yl]phenyl]-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 27339380

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of 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) is N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is C=CCn1c(SCC(=O)N[C@H](C)c2ccc(Cl)cc2Cl)nnc1-c1ccncc1.
What is the InChIKey of N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is IVJBJDGYZNRZFL-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H19Cl2N5OS/c1-3-10-27-19(14-6-8-23-9-7-14)25-26-20(27)29-12-18(28)24-13(2)16-5-4-15(21)11-17(16)22/h3-9,11,13H,1,10,12H2,2H3,(H,24,28)/t13-/m1/s1.
What are the key properties of N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 448.38 g/mol, XLogP of 4.80, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 92509539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).