N-benzyl-2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-hydroxyethyl)acetamide

C19H19ClN4O2S — CID 78855170

IUPACN-benzyl-2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-hydroxyethyl)acetamide
SMILESO=C(CSc1nncn1-c1cccc(Cl)c1)N(CCO)Cc1ccccc1
InChIInChI=1S/C19H19ClN4O2S/c20-16-7-4-8-17(11-16)24-14-21-22-19(24)27-13-18(26)23(9-10-25)12-15-5-2-1-3-6-15/h1-8,11,14,25H,9-10,12-13H2
InChIKeyIREYYGMLZYPVHU-UHFFFAOYSA-N
MW402.91 g/mol
LogP3.03
Rot. Bonds8

About N-benzyl-2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-hydroxyethyl)acetamide

N-benzyl-2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-hydroxyethyl)acetamide (PubChem CID 78855170) has the molecular formula C19H19ClN4O2S and a molecular weight of 402.91 g/mol. Its IUPAC name is N-benzyl-2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-hydroxyethyl)acetamide.

Molecular Properties

Compound NameN-benzyl-2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-hydroxyethyl)acetamide
PubChem CID78855170
Molecular FormulaC19H19ClN4O2S
Molecular Weight402.91 g/mol
Exact Mass402.09
IUPAC NameN-benzyl-2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-hydroxyethyl)acetamide
SMILESO=C(CSc1nncn1-c1cccc(Cl)c1)N(CCO)Cc1ccccc1
InChIInChI=1S/C19H19ClN4O2S/c20-16-7-4-8-17(11-16)24-14-21-22-19(24)27-13-18(26)23(9-10-25)12-15-5-2-1-3-6-15/h1-8,11,14,25H,9-10,12-13H2
InChIKeyIREYYGMLZYPVHU-UHFFFAOYSA-N
XLogP3.03
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.91
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(3-chlorophenyl)methyl]-N-methyl-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 9345074
2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)-N-phenylacetamide
CID 40568576
2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methoxy-N-methylacetamide
CID 47169106
4-(3-chlorophenyl)-3-(2-chloroprop-2-enylsulfanyl)-1,2,4-triazole
CID 47096049
2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-(thiophen-2-ylmethyl)acetamide
CID 40568616
2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylacetamide
CID 55402185
N-[[4-(dimethylamino)phenyl]methyl]-N-methyl-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 9345012
N-benzyl-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-hydroxyethyl)acetamide
CID 78854662
4-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylbutan-1-one
CID 55321628
N-(2-chlorophenyl)-2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 40568574
3-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propane-1,2-diol
CID 110879424
2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methoxyphenyl)ethanone
CID 18129203

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-hydroxyethyl)acetamide?
The IUPAC name of N-benzyl-2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-hydroxyethyl)acetamide (CID 78855170) is N-benzyl-2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-hydroxyethyl)acetamide.
What is the SMILES notation for N-benzyl-2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-hydroxyethyl)acetamide?
The canonical SMILES for N-benzyl-2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-hydroxyethyl)acetamide is O=C(CSc1nncn1-c1cccc(Cl)c1)N(CCO)Cc1ccccc1.
What is the InChIKey of N-benzyl-2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-hydroxyethyl)acetamide?
The InChIKey is IREYYGMLZYPVHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN4O2S/c20-16-7-4-8-17(11-16)24-14-21-22-19(24)27-13-18(26)23(9-10-25)12-15-5-2-1-3-6-15/h1-8,11,14,25H,9-10,12-13H2.
What are the key properties of N-benzyl-2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-hydroxyethyl)acetamide?
N-benzyl-2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-hydroxyethyl)acetamide has a molecular weight of 402.91 g/mol, XLogP of 3.03, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-hydroxyethyl)acetamide is sourced from PubChem (CID 78855170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).