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

C18H19ClN4OS2 — CID 46687326

IUPACN-[(4-chlorophenyl)methyl]-2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCC(Sc1nncn1CCc1cccs1)C(=O)NCc1ccc(Cl)cc1
InChIInChI=1S/C18H19ClN4OS2/c1-13(17(24)20-11-14-4-6-15(19)7-5-14)26-18-22-21-12-23(18)9-8-16-3-2-10-25-16/h2-7,10,12-13H,8-9,11H2,1H3,(H,20,24)
InChIKeyAACJZPBRSULDPR-UHFFFAOYSA-N
MW406.96 g/mol
LogP4.03
Rot. Bonds8

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

N-[(4-chlorophenyl)methyl]-2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 46687326) has the molecular formula C18H19ClN4OS2 and a molecular weight of 406.96 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
PubChem CID46687326
Molecular FormulaC18H19ClN4OS2
Molecular Weight406.96 g/mol
Exact Mass406.07
IUPAC NameN-[(4-chlorophenyl)methyl]-2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCC(Sc1nncn1CCc1cccs1)C(=O)NCc1ccc(Cl)cc1
InChIInChI=1S/C18H19ClN4OS2/c1-13(17(24)20-11-14-4-6-15(19)7-5-14)26-18-22-21-12-23(18)9-8-16-3-2-10-25-16/h2-7,10,12-13H,8-9,11H2,1H3,(H,20,24)
InChIKeyAACJZPBRSULDPR-UHFFFAOYSA-N
XLogP4.03
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 ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-carbamoyl-2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 46676945
N-[(4-chlorophenyl)methyl]-2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylpropanamide
CID 51244571
N-(3-methyl-1,2-oxazol-5-yl)-2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 46688031
N-[2-(4-chlorophenoxy)ethyl]-N-methyl-2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 55534027
N-[(4-chlorophenyl)methyl]-2-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 24562919
N-carbamoyl-3-methyl-2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide
CID 46676759
N-(4-morpholin-4-ylphenyl)-2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 17427271
(2R)-2-[(4-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-thiophen-2-ylethyl)propanamide
CID 125142463
(2R)-2-[(4-chlorophenyl)methylsulfanyl]-N-(2-thiophen-2-ylethyl)propanamide
CID 8552521
(2S)-2-phenyl-2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 42091861
(2S)-2-(2,6-dichlorophenyl)sulfanyl-N-(2-thiophen-2-ylethyl)propanamide
CID 8621528
2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methylphenyl)methyl]propanamide
CID 18091837

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 46687326) is N-[(4-chlorophenyl)methyl]-2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide is CC(Sc1nncn1CCc1cccs1)C(=O)NCc1ccc(Cl)cc1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The InChIKey is AACJZPBRSULDPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN4OS2/c1-13(17(24)20-11-14-4-6-15(19)7-5-14)26-18-22-21-12-23(18)9-8-16-3-2-10-25-16/h2-7,10,12-13H,8-9,11H2,1H3,(H,20,24).
What are the key properties of N-[(4-chlorophenyl)methyl]-2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
N-[(4-chlorophenyl)methyl]-2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 406.96 g/mol, XLogP of 4.03, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 46687326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).