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

C20H18ClN5OS — CID 6798572

IUPAC2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(cinnamylideneamino)acetamide
SMILESCn1c(SCC(=O)NN=CC=Cc2ccccc2)nnc1-c1ccc(Cl)cc1
InChIInChI=1S/C20H18ClN5OS/c1-26-19(16-9-11-17(21)12-10-16)24-25-20(26)28-14-18(27)23-22-13-5-8-15-6-3-2-4-7-15/h2-13H,14H2,1H3,(H,23,27)
InChIKeyARWJJSRVNUZXQC-UHFFFAOYSA-N
MW411.92 g/mol
LogP4.04
Rot. Bonds7

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

2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(cinnamylideneamino)acetamide (PubChem CID 6798572) has the molecular formula C20H18ClN5OS and a molecular weight of 411.92 g/mol. Its IUPAC name is 2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(cinnamylideneamino)acetamide.

Molecular Properties

Compound Name2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(cinnamylideneamino)acetamide
PubChem CID6798572
Molecular FormulaC20H18ClN5OS
Molecular Weight411.92 g/mol
Exact Mass411.09
IUPAC Name2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(cinnamylideneamino)acetamide
SMILESCn1c(SCC(=O)NN=CC=Cc2ccccc2)nnc1-c1ccc(Cl)cc1
InChIInChI=1S/C20H18ClN5OS/c1-26-19(16-9-11-17(21)12-10-16)24-25-20(26)28-14-18(27)23-22-13-5-8-15-6-3-2-4-7-15/h2-13H,14H2,1H3,(H,23,27)
InChIKeyARWJJSRVNUZXQC-UHFFFAOYSA-N
XLogP4.04
TPSA72.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.92
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(4-methylphenyl)methylideneamino]acetamide
CID 6884710
2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-methylphenyl)methylideneamino]acetamide
CID 1282666
2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(4-hydroxyphenyl)methylideneamino]acetamide
CID 136764624
2-[[4,5-bis(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]acetamide
CID 6879973
2-[[4-(4-bromophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(cinnamylideneamino)acetamide
CID 3843971
2-[[4-(4-bromophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]acetamide
CID 6863341
2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]acetamide
CID 135650577
2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(2-methoxyphenyl)prop-2-enylideneamino]acetamide
CID 3784739
2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-[(Z)-3-(2-methoxyphenyl)prop-2-enylidene]amino]acetamide
CID 6886273
N-[(Z)-(5-chloro-2-hydroxyphenyl)methylideneamino]-2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 135781976
2-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]acetamide
CID 6887922
2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(phenylcarbamoyl)acetamide
CID 46618872

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(cinnamylideneamino)acetamide?
The IUPAC name of 2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(cinnamylideneamino)acetamide (CID 6798572) is 2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(cinnamylideneamino)acetamide.
What is the SMILES notation for 2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(cinnamylideneamino)acetamide?
The canonical SMILES for 2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(cinnamylideneamino)acetamide is Cn1c(SCC(=O)NN=CC=Cc2ccccc2)nnc1-c1ccc(Cl)cc1.
What is the InChIKey of 2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(cinnamylideneamino)acetamide?
The InChIKey is ARWJJSRVNUZXQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN5OS/c1-26-19(16-9-11-17(21)12-10-16)24-25-20(26)28-14-18(27)23-22-13-5-8-15-6-3-2-4-7-15/h2-13H,14H2,1H3,(H,23,27).
What are the key properties of 2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(cinnamylideneamino)acetamide?
2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(cinnamylideneamino)acetamide has a molecular weight of 411.92 g/mol, XLogP of 4.04, 7 rotatable bonds, 1 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-(cinnamylideneamino)acetamide is sourced from PubChem (CID 6798572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).