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

C16H14Cl2N4OS2 — CID 16607356

IUPACN-(2,3-dichlorophenyl)-2-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCC(Sc1n[nH]c(Cc2cccs2)n1)C(=O)Nc1cccc(Cl)c1Cl
InChIInChI=1S/C16H14Cl2N4OS2/c1-9(15(23)19-12-6-2-5-11(17)14(12)18)25-16-20-13(21-22-16)8-10-4-3-7-24-10/h2-7,9H,8H2,1H3,(H,19,23)(H,20,21,22)
InChIKeyLDWZEMYLLSFCAF-UHFFFAOYSA-N
MW413.36 g/mol
LogP4.88
Rot. Bonds6

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

N-(2,3-dichlorophenyl)-2-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 16607356) has the molecular formula C16H14Cl2N4OS2 and a molecular weight of 413.36 g/mol. Its IUPAC name is N-(2,3-dichlorophenyl)-2-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

Compound NameN-(2,3-dichlorophenyl)-2-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
PubChem CID16607356
Molecular FormulaC16H14Cl2N4OS2
Molecular Weight413.36 g/mol
Exact Mass412.00
IUPAC NameN-(2,3-dichlorophenyl)-2-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCC(Sc1n[nH]c(Cc2cccs2)n1)C(=O)Nc1cccc(Cl)c1Cl
InChIInChI=1S/C16H14Cl2N4OS2/c1-9(15(23)19-12-6-2-5-11(17)14(12)18)25-16-20-13(21-22-16)8-10-4-3-7-24-10/h2-7,9H,8H2,1H3,(H,19,23)(H,20,21,22)
InChIKeyLDWZEMYLLSFCAF-UHFFFAOYSA-N
XLogP4.88
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.36
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(9,10-dioxoanthracen-1-yl)-2-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 17434452
N-(5-methyl-1,2-oxazol-3-yl)-2-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 18145444
N-cycloheptyl-2-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 18144417
N-(4-ethoxyphenyl)-2-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 16607611
N-[(2-methoxyphenyl)methyl]-2-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 18144418
(2S)-2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dichlorophenyl)propanamide
CID 40818960
2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(thiophen-2-ylmethyl)propanamide
CID 18158250
1-(2-methyl-1H-indol-3-yl)-2-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 16607527
2-[[5-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)propanamide
CID 55328248
(2S)-N-(2-chlorophenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8738836
N-(2-methylsulfanylphenyl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
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N-(2,3-dichlorophenyl)-2-phenylsulfanylpropanamide
CID 2955781

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dichlorophenyl)-2-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The IUPAC name of N-(2,3-dichlorophenyl)-2-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 16607356) is N-(2,3-dichlorophenyl)-2-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide.
What is the SMILES notation for N-(2,3-dichlorophenyl)-2-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The canonical SMILES for N-(2,3-dichlorophenyl)-2-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide is CC(Sc1n[nH]c(Cc2cccs2)n1)C(=O)Nc1cccc(Cl)c1Cl.
What is the InChIKey of N-(2,3-dichlorophenyl)-2-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The InChIKey is LDWZEMYLLSFCAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Cl2N4OS2/c1-9(15(23)19-12-6-2-5-11(17)14(12)18)25-16-20-13(21-22-16)8-10-4-3-7-24-10/h2-7,9H,8H2,1H3,(H,19,23)(H,20,21,22).
What are the key properties of N-(2,3-dichlorophenyl)-2-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide?
N-(2,3-dichlorophenyl)-2-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 413.36 g/mol, XLogP of 4.88, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dichlorophenyl)-2-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 16607356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).