N-(3,5-dichlorophenyl)-2-[[4-methyl-5-(thiophen-3-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C16H14Cl2N4OS2 — CID 2744113

IUPACN-(3,5-dichlorophenyl)-2-[[4-methyl-5-(thiophen-3-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCn1c(Cc2ccsc2)nnc1SCC(=O)Nc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C16H14Cl2N4OS2/c1-22-14(4-10-2-3-24-8-10)20-21-16(22)25-9-15(23)19-13-6-11(17)5-12(18)7-13/h2-3,5-8H,4,9H2,1H3,(H,19,23)
InChIKeySGUDOFIPNICANF-UHFFFAOYSA-N
MW413.36 g/mol
LogP4.51
Rot. Bonds6

About N-(3,5-dichlorophenyl)-2-[[4-methyl-5-(thiophen-3-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(3,5-dichlorophenyl)-2-[[4-methyl-5-(thiophen-3-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 2744113) has the molecular formula C16H14Cl2N4OS2 and a molecular weight of 413.36 g/mol. Its IUPAC name is N-(3,5-dichlorophenyl)-2-[[4-methyl-5-(thiophen-3-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3,5-dichlorophenyl)-2-[[4-methyl-5-(thiophen-3-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID2744113
Molecular FormulaC16H14Cl2N4OS2
Molecular Weight413.36 g/mol
Exact Mass412.00
IUPAC NameN-(3,5-dichlorophenyl)-2-[[4-methyl-5-(thiophen-3-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCn1c(Cc2ccsc2)nnc1SCC(=O)Nc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C16H14Cl2N4OS2/c1-22-14(4-10-2-3-24-8-10)20-21-16(22)25-9-15(23)19-13-6-11(17)5-12(18)7-13/h2-3,5-8H,4,9H2,1H3,(H,19,23)
InChIKeySGUDOFIPNICANF-UHFFFAOYSA-N
XLogP4.51
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.36
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(3,5-dichlorophenyl)-2-[[4-methyl-5-(thiophen-3-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(3,5-dichlorophenyl)-2-[[4-methyl-5-(thiophen-3-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 2744113) is N-(3,5-dichlorophenyl)-2-[[4-methyl-5-(thiophen-3-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(3,5-dichlorophenyl)-2-[[4-methyl-5-(thiophen-3-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(3,5-dichlorophenyl)-2-[[4-methyl-5-(thiophen-3-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cn1c(Cc2ccsc2)nnc1SCC(=O)Nc1cc(Cl)cc(Cl)c1.
What is the InChIKey of N-(3,5-dichlorophenyl)-2-[[4-methyl-5-(thiophen-3-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is SGUDOFIPNICANF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Cl2N4OS2/c1-22-14(4-10-2-3-24-8-10)20-21-16(22)25-9-15(23)19-13-6-11(17)5-12(18)7-13/h2-3,5-8H,4,9H2,1H3,(H,19,23).
What are the key properties of N-(3,5-dichlorophenyl)-2-[[4-methyl-5-(thiophen-3-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(3,5-dichlorophenyl)-2-[[4-methyl-5-(thiophen-3-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 413.36 g/mol, XLogP of 4.51, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dichlorophenyl)-2-[[4-methyl-5-(thiophen-3-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 2744113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).