2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(phenylcarbamoyl)acetamide

C18H16ClN5O2S — CID 46618872

IUPAC2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(phenylcarbamoyl)acetamide
SMILESCn1c(SCC(=O)NC(=O)Nc2ccccc2)nnc1-c1ccc(Cl)cc1
InChIInChI=1S/C18H16ClN5O2S/c1-24-16(12-7-9-13(19)10-8-12)22-23-18(24)27-11-15(25)21-17(26)20-14-5-3-2-4-6-14/h2-10H,11H2,1H3,(H2,20,21,25,26)
InChIKeyAVNTUGYOYTVDGV-UHFFFAOYSA-N
MW401.88 g/mol
LogP3.58
Rot. Bonds5

About 2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(phenylcarbamoyl)acetamide

2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(phenylcarbamoyl)acetamide (PubChem CID 46618872) has the molecular formula C18H16ClN5O2S and a molecular weight of 401.88 g/mol. Its IUPAC name is 2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(phenylcarbamoyl)acetamide.

Molecular Properties

Compound Name2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(phenylcarbamoyl)acetamide
PubChem CID46618872
Molecular FormulaC18H16ClN5O2S
Molecular Weight401.88 g/mol
Exact Mass401.07
IUPAC Name2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(phenylcarbamoyl)acetamide
SMILESCn1c(SCC(=O)NC(=O)Nc2ccccc2)nnc1-c1ccc(Cl)cc1
InChIInChI=1S/C18H16ClN5O2S/c1-24-16(12-7-9-13(19)10-8-12)22-23-18(24)27-11-15(25)21-17(26)20-14-5-3-2-4-6-14/h2-10H,11H2,1H3,(H2,20,21,25,26)
InChIKeyAVNTUGYOYTVDGV-UHFFFAOYSA-N
XLogP3.58
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.88
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-(4-chlorophenyl)-3-[[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]urea
CID 2813702
2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclopropylcarbamoyl)acetamide
CID 7169594
N-[(2-fluorophenyl)carbamoyl]-2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17391062
N-(4-methylphenyl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 783683
N-(4-acetylphenyl)-2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 995837
2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)acetamide
CID 1262578
N-(4-chlorophenyl)-2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1130255
N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2623241
2-[[4-benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(phenylcarbamoyl)acetamide
CID 27328758
2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(cinnamylideneamino)acetamide
CID 6798572
2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide
CID 3916653
2-[(4-methyl-5-naphthalen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide
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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(phenylcarbamoyl)acetamide?
The IUPAC name of 2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(phenylcarbamoyl)acetamide (CID 46618872) is 2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(phenylcarbamoyl)acetamide.
What is the SMILES notation for 2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(phenylcarbamoyl)acetamide?
The canonical SMILES for 2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(phenylcarbamoyl)acetamide is Cn1c(SCC(=O)NC(=O)Nc2ccccc2)nnc1-c1ccc(Cl)cc1.
What is the InChIKey of 2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(phenylcarbamoyl)acetamide?
The InChIKey is AVNTUGYOYTVDGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN5O2S/c1-24-16(12-7-9-13(19)10-8-12)22-23-18(24)27-11-15(25)21-17(26)20-14-5-3-2-4-6-14/h2-10H,11H2,1H3,(H2,20,21,25,26).
What are the key properties of 2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(phenylcarbamoyl)acetamide?
2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(phenylcarbamoyl)acetamide has a molecular weight of 401.88 g/mol, XLogP of 3.58, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(phenylcarbamoyl)acetamide is sourced from PubChem (CID 46618872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).