N-(4-chlorophenyl)-2-[4-ethyl-5-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1,2,4-triazol-3-yl]acetamide

C18H22ClN5O3S — CID 6459829

IUPACN-(4-chlorophenyl)-2-[4-ethyl-5-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1,2,4-triazol-3-yl]acetamide
SMILESCCn1c(CC(=O)Nc2ccc(Cl)cc2)nnc1SCC(=O)N1CCOCC1
InChIInChI=1S/C18H22ClN5O3S/c1-2-24-15(11-16(25)20-14-5-3-13(19)4-6-14)21-22-18(24)28-12-17(26)23-7-9-27-10-8-23/h3-6H,2,7-12H2,1H3,(H,20,25)
InChIKeyXCDFEZILBHPFFS-UHFFFAOYSA-N
MW423.93 g/mol
LogP2.08
Rot. Bonds7

About N-(4-chlorophenyl)-2-[4-ethyl-5-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1,2,4-triazol-3-yl]acetamide

N-(4-chlorophenyl)-2-[4-ethyl-5-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1,2,4-triazol-3-yl]acetamide (PubChem CID 6459829) has the molecular formula C18H22ClN5O3S and a molecular weight of 423.93 g/mol. Its IUPAC name is N-(4-chlorophenyl)-2-[4-ethyl-5-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1,2,4-triazol-3-yl]acetamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-2-[4-ethyl-5-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1,2,4-triazol-3-yl]acetamide
PubChem CID6459829
Molecular FormulaC18H22ClN5O3S
Molecular Weight423.93 g/mol
Exact Mass423.11
IUPAC NameN-(4-chlorophenyl)-2-[4-ethyl-5-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1,2,4-triazol-3-yl]acetamide
SMILESCCn1c(CC(=O)Nc2ccc(Cl)cc2)nnc1SCC(=O)N1CCOCC1
InChIInChI=1S/C18H22ClN5O3S/c1-2-24-15(11-16(25)20-14-5-3-13(19)4-6-14)21-22-18(24)28-12-17(26)23-7-9-27-10-8-23/h3-6H,2,7-12H2,1H3,(H,20,25)
InChIKeyXCDFEZILBHPFFS-UHFFFAOYSA-N
XLogP2.08
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.93
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-2-[4-ethyl-5-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1,2,4-triazol-3-yl]acetamide?
The IUPAC name of N-(4-chlorophenyl)-2-[4-ethyl-5-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1,2,4-triazol-3-yl]acetamide (CID 6459829) is N-(4-chlorophenyl)-2-[4-ethyl-5-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1,2,4-triazol-3-yl]acetamide.
What is the SMILES notation for N-(4-chlorophenyl)-2-[4-ethyl-5-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1,2,4-triazol-3-yl]acetamide?
The canonical SMILES for N-(4-chlorophenyl)-2-[4-ethyl-5-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1,2,4-triazol-3-yl]acetamide is CCn1c(CC(=O)Nc2ccc(Cl)cc2)nnc1SCC(=O)N1CCOCC1.
What is the InChIKey of N-(4-chlorophenyl)-2-[4-ethyl-5-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1,2,4-triazol-3-yl]acetamide?
The InChIKey is XCDFEZILBHPFFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN5O3S/c1-2-24-15(11-16(25)20-14-5-3-13(19)4-6-14)21-22-18(24)28-12-17(26)23-7-9-27-10-8-23/h3-6H,2,7-12H2,1H3,(H,20,25).
What are the key properties of N-(4-chlorophenyl)-2-[4-ethyl-5-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1,2,4-triazol-3-yl]acetamide?
N-(4-chlorophenyl)-2-[4-ethyl-5-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1,2,4-triazol-3-yl]acetamide has a molecular weight of 423.93 g/mol, XLogP of 2.08, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-2-[4-ethyl-5-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1,2,4-triazol-3-yl]acetamide is sourced from PubChem (CID 6459829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).