N-(3-chlorophenyl)-3-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide

C17H17ClN4OS2 — CID 55534026

IUPACN-(3-chlorophenyl)-3-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESO=C(CCSc1nncn1CCc1cccs1)Nc1cccc(Cl)c1
InChIInChI=1S/C17H17ClN4OS2/c18-13-3-1-4-14(11-13)20-16(23)7-10-25-17-21-19-12-22(17)8-6-15-5-2-9-24-15/h1-5,9,11-12H,6-8,10H2,(H,20,23)
InChIKeyUPXBNIYXHKLQPG-UHFFFAOYSA-N
MW392.94 g/mol
LogP4.36
Rot. Bonds8

About N-(3-chlorophenyl)-3-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide

N-(3-chlorophenyl)-3-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 55534026) has the molecular formula C17H17ClN4OS2 and a molecular weight of 392.94 g/mol. Its IUPAC name is N-(3-chlorophenyl)-3-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-3-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
PubChem CID55534026
Molecular FormulaC17H17ClN4OS2
Molecular Weight392.94 g/mol
Exact Mass392.05
IUPAC NameN-(3-chlorophenyl)-3-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESO=C(CCSc1nncn1CCc1cccs1)Nc1cccc(Cl)c1
InChIInChI=1S/C17H17ClN4OS2/c18-13-3-1-4-14(11-13)20-16(23)7-10-25-17-21-19-12-22(17)8-6-15-5-2-9-24-15/h1-5,9,11-12H,6-8,10H2,(H,20,23)
InChIKeyUPXBNIYXHKLQPG-UHFFFAOYSA-N
XLogP4.36
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.94
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-(3-chlorophenyl)-3-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide with MolForge

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Related Compounds

N-(3-chlorophenyl)-4-thiophen-2-ylbutanamide
CID 4820268
N-(3-chloro-2-methylphenyl)-2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 37282883
N-(4-bromo-2-chlorophenyl)-2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 24579593
ethyl 4-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]butanoate
CID 134010901
N-cyclooctyl-2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 37282895
[2-(3-chloroanilino)-2-oxoethyl]-methyl-(thiophen-2-ylmethyl)azanium
CID 8965577
N-(3-chlorophenyl)-3-(1-cyclopentyltetrazol-5-yl)sulfanylpropanamide
CID 52546923
3-[2-(3-methylphenoxy)ethylsulfanyl]-4-(2-thiophen-2-ylethyl)-1,2,4-triazole
CID 134010799
N-(2-ethoxyphenyl)-2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 51294511
N-cyclopropyl-3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-(thiophen-2-ylmethyl)benzamide
CID 37483984
N-(2-bromophenyl)-2-[[2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetamide
CID 24579555
N-[(4-chlorophenyl)methyl]-2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 46687326

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-3-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The IUPAC name of N-(3-chlorophenyl)-3-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 55534026) is N-(3-chlorophenyl)-3-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide.
What is the SMILES notation for N-(3-chlorophenyl)-3-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The canonical SMILES for N-(3-chlorophenyl)-3-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide is O=C(CCSc1nncn1CCc1cccs1)Nc1cccc(Cl)c1.
What is the InChIKey of N-(3-chlorophenyl)-3-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The InChIKey is UPXBNIYXHKLQPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN4OS2/c18-13-3-1-4-14(11-13)20-16(23)7-10-25-17-21-19-12-22(17)8-6-15-5-2-9-24-15/h1-5,9,11-12H,6-8,10H2,(H,20,23).
What are the key properties of N-(3-chlorophenyl)-3-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
N-(3-chlorophenyl)-3-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 392.94 g/mol, XLogP of 4.36, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-3-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 55534026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).