2-[(5-benzyl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,4-dichlorophenyl)acetamide

C20H20Cl2N4OS — CID 1315927

IUPAC2-[(5-benzyl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,4-dichlorophenyl)acetamide
SMILESCCCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C20H20Cl2N4OS/c1-2-10-26-18(11-14-6-4-3-5-7-14)24-25-20(26)28-13-19(27)23-15-8-9-16(21)17(22)12-15/h3-9,12H,2,10-11,13H2,1H3,(H,23,27)
InChIKeyQZYXWEASJIOKEI-UHFFFAOYSA-N
MW435.38 g/mol
LogP5.32
Rot. Bonds8

About 2-[(5-benzyl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,4-dichlorophenyl)acetamide

2-[(5-benzyl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,4-dichlorophenyl)acetamide (PubChem CID 1315927) has the molecular formula C20H20Cl2N4OS and a molecular weight of 435.38 g/mol. Its IUPAC name is 2-[(5-benzyl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,4-dichlorophenyl)acetamide.

Molecular Properties

Compound Name2-[(5-benzyl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,4-dichlorophenyl)acetamide
PubChem CID1315927
Molecular FormulaC20H20Cl2N4OS
Molecular Weight435.38 g/mol
Exact Mass434.07
IUPAC Name2-[(5-benzyl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,4-dichlorophenyl)acetamide
SMILESCCCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C20H20Cl2N4OS/c1-2-10-26-18(11-14-6-4-3-5-7-14)24-25-20(26)28-13-19(27)23-15-8-9-16(21)17(22)12-15/h3-9,12H,2,10-11,13H2,1H3,(H,23,27)
InChIKeyQZYXWEASJIOKEI-UHFFFAOYSA-N
XLogP5.32
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.38
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(5-benzyl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide
CID 1319265
ethyl 5-[[2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-2-chlorobenzoate
CID 126216056
N-(3,4-dichlorophenyl)-2-[[4-ethyl-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17254896
N-benzyl-2-[(5-benzyl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1316230
2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methylphenyl)acetamide
CID 1144309
2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-fluoro-4-methylphenyl)acetamide
CID 7681620
3-[[2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-chlorobenzoic acid
CID 3893885
2-[[5-(aminomethyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 63314050
2-[(4-amino-5-benzyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-chloro-4-fluorophenyl)acetamide
CID 7388092
2-[(4,5-dibenzyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-fluorophenyl)acetamide
CID 1170227
2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-chloro-4-methylphenyl)acetamide
CID 7681766
2-[[5-benzyl-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dimethylphenyl)acetamide
CID 7815739

Frequently Asked Questions

What is the IUPAC name of 2-[(5-benzyl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,4-dichlorophenyl)acetamide?
The IUPAC name of 2-[(5-benzyl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,4-dichlorophenyl)acetamide (CID 1315927) is 2-[(5-benzyl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,4-dichlorophenyl)acetamide.
What is the SMILES notation for 2-[(5-benzyl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,4-dichlorophenyl)acetamide?
The canonical SMILES for 2-[(5-benzyl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,4-dichlorophenyl)acetamide is CCCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-[(5-benzyl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,4-dichlorophenyl)acetamide?
The InChIKey is QZYXWEASJIOKEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20Cl2N4OS/c1-2-10-26-18(11-14-6-4-3-5-7-14)24-25-20(26)28-13-19(27)23-15-8-9-16(21)17(22)12-15/h3-9,12H,2,10-11,13H2,1H3,(H,23,27).
What are the key properties of 2-[(5-benzyl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,4-dichlorophenyl)acetamide?
2-[(5-benzyl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,4-dichlorophenyl)acetamide has a molecular weight of 435.38 g/mol, XLogP of 5.32, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-benzyl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,4-dichlorophenyl)acetamide is sourced from PubChem (CID 1315927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).