N-[2-(4-chlorophenyl)ethyl]-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide

C18H19ClN4OS2 — CID 2091546

IUPACN-[2-(4-chlorophenyl)ethyl]-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCCn1c(SCC(=O)NCCc2ccc(Cl)cc2)nnc1-c1cccs1
InChIInChI=1S/C18H19ClN4OS2/c1-2-23-17(15-4-3-11-25-15)21-22-18(23)26-12-16(24)20-10-9-13-5-7-14(19)8-6-13/h3-8,11H,2,9-10,12H2,1H3,(H,20,24)
InChIKeyNIIUTRBCNJPZKR-UHFFFAOYSA-N
MW406.96 g/mol
LogP4.13
Rot. Bonds8

About N-[2-(4-chlorophenyl)ethyl]-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide

N-[2-(4-chlorophenyl)ethyl]-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 2091546) has the molecular formula C18H19ClN4OS2 and a molecular weight of 406.96 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)ethyl]-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)ethyl]-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID2091546
Molecular FormulaC18H19ClN4OS2
Molecular Weight406.96 g/mol
Exact Mass406.07
IUPAC NameN-[2-(4-chlorophenyl)ethyl]-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCCn1c(SCC(=O)NCCc2ccc(Cl)cc2)nnc1-c1cccs1
InChIInChI=1S/C18H19ClN4OS2/c1-2-23-17(15-4-3-11-25-15)21-22-18(23)26-12-16(24)20-10-9-13-5-7-14(19)8-6-13/h3-8,11H,2,9-10,12H2,1H3,(H,20,24)
InChIKeyNIIUTRBCNJPZKR-UHFFFAOYSA-N
XLogP4.13
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.96
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-Benzyl-3-[(2-Chlorobenzyl)sulfanyl]-5-Thiophen-2-Yl-4h-1,2,4-Triazole
CID 18288125
4-Benzyl-3-[(4-chlorophenyl)methylsulfanyl]-5-(2-thienyl)-1,2,4-triazole
CID 11153733
1-(4-chlorophenyl)-2-{[4-ethyl-5-(2-thienyl)-4H-1,2,4-triazol-3-yl]thio}ethanone
CID 2040413
N-[2-(4-allyl-5-{[2-(4-chlorophenyl)-2-oxoethyl]thio}-4H-1,2,4-triazol-3-yl)ethyl]-2-thiophenecarboxamide
CID 2233849
N-(1-{5-[(3,4-dichlorobenzyl)thio]-4-methyl-4H-1,2,4-triazol-3-yl}-3-methylbutyl)-2-thiophenecarboxamide
CID 2958279
N-({4-allyl-5-[(2,4-dichlorobenzyl)thio]-4H-1,2,4-triazol-3-yl}methyl)-2-thiophenecarboxamide
CID 2958781
2-[[4-cyclohexyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide
CID 3957928
2-[[5-(4-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide
CID 4031513
2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)propanamide
CID 4880966
2-[[5-(5-Ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 12006210
N-ethyl-2-[[5-(5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 15945078
N-carbamoyl-2-[[5-(5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 15945153

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)ethyl]-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-[2-(4-chlorophenyl)ethyl]-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 2091546) is N-[2-(4-chlorophenyl)ethyl]-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[2-(4-chlorophenyl)ethyl]-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-[2-(4-chlorophenyl)ethyl]-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is CCn1c(SCC(=O)NCCc2ccc(Cl)cc2)nnc1-c1cccs1.
What is the InChIKey of N-[2-(4-chlorophenyl)ethyl]-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is NIIUTRBCNJPZKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN4OS2/c1-2-23-17(15-4-3-11-25-15)21-22-18(23)26-12-16(24)20-10-9-13-5-7-14(19)8-6-13/h3-8,11H,2,9-10,12H2,1H3,(H,20,24).
What are the key properties of N-[2-(4-chlorophenyl)ethyl]-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-[2-(4-chlorophenyl)ethyl]-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 406.96 g/mol, XLogP of 4.13, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenyl)ethyl]-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 2091546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).