3-[3-[2-oxo-2-(2,4,6-trichloroanilino)ethyl]sulfanyl-5-thiophen-2-yl-1,2,4-triazol-4-yl]propanamide

C17H14Cl3N5O2S2 — CID 55516900

IUPAC3-[3-[2-oxo-2-(2,4,6-trichloroanilino)ethyl]sulfanyl-5-thiophen-2-yl-1,2,4-triazol-4-yl]propanamide
SMILESNC(=O)CCn1c(SCC(=O)Nc2c(Cl)cc(Cl)cc2Cl)nnc1-c1cccs1
InChIInChI=1S/C17H14Cl3N5O2S2/c18-9-6-10(19)15(11(20)7-9)22-14(27)8-29-17-24-23-16(12-2-1-5-28-12)25(17)4-3-13(21)26/h1-2,5-7H,3-4,8H2,(H2,21,26)(H,22,27)
InChIKeyDGVAFUFWIYMUBF-UHFFFAOYSA-N
MW490.83 g/mol
LogP4.57
Rot. Bonds8

About 3-[3-[2-oxo-2-(2,4,6-trichloroanilino)ethyl]sulfanyl-5-thiophen-2-yl-1,2,4-triazol-4-yl]propanamide

3-[3-[2-oxo-2-(2,4,6-trichloroanilino)ethyl]sulfanyl-5-thiophen-2-yl-1,2,4-triazol-4-yl]propanamide (PubChem CID 55516900) has the molecular formula C17H14Cl3N5O2S2 and a molecular weight of 490.83 g/mol. Its IUPAC name is 3-[3-[2-oxo-2-(2,4,6-trichloroanilino)ethyl]sulfanyl-5-thiophen-2-yl-1,2,4-triazol-4-yl]propanamide.

Molecular Properties

Compound Name3-[3-[2-oxo-2-(2,4,6-trichloroanilino)ethyl]sulfanyl-5-thiophen-2-yl-1,2,4-triazol-4-yl]propanamide
PubChem CID55516900
Molecular FormulaC17H14Cl3N5O2S2
Molecular Weight490.83 g/mol
Exact Mass488.97
IUPAC Name3-[3-[2-oxo-2-(2,4,6-trichloroanilino)ethyl]sulfanyl-5-thiophen-2-yl-1,2,4-triazol-4-yl]propanamide
SMILESNC(=O)CCn1c(SCC(=O)Nc2c(Cl)cc(Cl)cc2Cl)nnc1-c1cccs1
InChIInChI=1S/C17H14Cl3N5O2S2/c18-9-6-10(19)15(11(20)7-9)22-14(27)8-29-17-24-23-16(12-2-1-5-28-12)25(17)4-3-13(21)26/h1-2,5-7H,3-4,8H2,(H2,21,26)(H,22,27)
InChIKeyDGVAFUFWIYMUBF-UHFFFAOYSA-N
XLogP4.57
TPSA102.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.83
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(2,6-dichlorophenyl)-2-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 19725614
2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4-dichlorophenyl)acetamide
CID 7295362
3-[3-[(3,5-dimethylphenyl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-yl]propanamide
CID 18166838
3-[3-[(4-propan-2-ylphenyl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-yl]propanamide
CID 18147049
3-[3-[2-(2,5-dimethylphenyl)-2-oxoethyl]sulfanyl-5-thiophen-2-yl-1,2,4-triazol-4-yl]propanamide
CID 18277860
3-[3-[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]sulfanyl-5-(furan-2-yl)-1,2,4-triazol-4-yl]propanamide
CID 33223774
N-(2,6-dimethylphenyl)-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1071883
2-[[4-(4-chlorophenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide
CID 4563304
N-(2,4-dichlorophenyl)-2-[(4-propan-2-yl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 19725846
2-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide
CID 1046120
N-(3-cyanothiophen-2-yl)-2-[(4-propyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 19725771
2-[[4-(3-methoxy-3-oxopropyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 61293911

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-oxo-2-(2,4,6-trichloroanilino)ethyl]sulfanyl-5-thiophen-2-yl-1,2,4-triazol-4-yl]propanamide?
The IUPAC name of 3-[3-[2-oxo-2-(2,4,6-trichloroanilino)ethyl]sulfanyl-5-thiophen-2-yl-1,2,4-triazol-4-yl]propanamide (CID 55516900) is 3-[3-[2-oxo-2-(2,4,6-trichloroanilino)ethyl]sulfanyl-5-thiophen-2-yl-1,2,4-triazol-4-yl]propanamide.
What is the SMILES notation for 3-[3-[2-oxo-2-(2,4,6-trichloroanilino)ethyl]sulfanyl-5-thiophen-2-yl-1,2,4-triazol-4-yl]propanamide?
The canonical SMILES for 3-[3-[2-oxo-2-(2,4,6-trichloroanilino)ethyl]sulfanyl-5-thiophen-2-yl-1,2,4-triazol-4-yl]propanamide is NC(=O)CCn1c(SCC(=O)Nc2c(Cl)cc(Cl)cc2Cl)nnc1-c1cccs1.
What is the InChIKey of 3-[3-[2-oxo-2-(2,4,6-trichloroanilino)ethyl]sulfanyl-5-thiophen-2-yl-1,2,4-triazol-4-yl]propanamide?
The InChIKey is DGVAFUFWIYMUBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl3N5O2S2/c18-9-6-10(19)15(11(20)7-9)22-14(27)8-29-17-24-23-16(12-2-1-5-28-12)25(17)4-3-13(21)26/h1-2,5-7H,3-4,8H2,(H2,21,26)(H,22,27).
What are the key properties of 3-[3-[2-oxo-2-(2,4,6-trichloroanilino)ethyl]sulfanyl-5-thiophen-2-yl-1,2,4-triazol-4-yl]propanamide?
3-[3-[2-oxo-2-(2,4,6-trichloroanilino)ethyl]sulfanyl-5-thiophen-2-yl-1,2,4-triazol-4-yl]propanamide has a molecular weight of 490.83 g/mol, XLogP of 4.57, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-oxo-2-(2,4,6-trichloroanilino)ethyl]sulfanyl-5-thiophen-2-yl-1,2,4-triazol-4-yl]propanamide is sourced from PubChem (CID 55516900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).