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

C20H20ClN5OS — CID 6517417

IUPAC2-[[5-(3-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-1-phenylpropylideneamino]acetamide
SMILESCC/C(=N/NC(=O)CSc1nnc(-c2cccc(Cl)c2)n1C)c1ccccc1
InChIInChI=1S/C20H20ClN5OS/c1-3-17(14-8-5-4-6-9-14)22-23-18(27)13-28-20-25-24-19(26(20)2)15-10-7-11-16(21)12-15/h4-12H,3,13H2,1-2H3,(H,23,27)/b22-17-
InChIKeySGEQEYDATFLCSX-XLNRJJMWSA-N
MW413.93 g/mol
LogP4.16
Rot. Bonds7

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

2-[[5-(3-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-1-phenylpropylideneamino]acetamide (PubChem CID 6517417) has the molecular formula C20H20ClN5OS and a molecular weight of 413.93 g/mol. Its IUPAC name is 2-[[5-(3-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-1-phenylpropylideneamino]acetamide.

Molecular Properties

Compound Name2-[[5-(3-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-1-phenylpropylideneamino]acetamide
PubChem CID6517417
Molecular FormulaC20H20ClN5OS
Molecular Weight413.93 g/mol
Exact Mass413.11
IUPAC Name2-[[5-(3-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-1-phenylpropylideneamino]acetamide
SMILESCC/C(=N/NC(=O)CSc1nnc(-c2cccc(Cl)c2)n1C)c1ccccc1
InChIInChI=1S/C20H20ClN5OS/c1-3-17(14-8-5-4-6-9-14)22-23-18(27)13-28-20-25-24-19(26(20)2)15-10-7-11-16(21)12-15/h4-12H,3,13H2,1-2H3,(H,23,27)/b22-17-
InChIKeySGEQEYDATFLCSX-XLNRJJMWSA-N
XLogP4.16
TPSA72.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.93
LogP ≤ 54.16
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

N-[(Z)-1-(4-bromophenyl)ethylideneamino]-2-[[5-(3-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 6076572
N-[(3-chlorophenyl)methyl]-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7895376
2-[[2-[[5-(3-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide
CID 17379544
dimethyl 5-[[2-[[5-(3-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate
CID 19728421
dimethyl 2-[[2-[[5-(3-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzene-1,4-dicarboxylate
CID 19728420
diethyl 5-[[2-[[5-(3-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 19728371
2-[[5-(3-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methoxyphenyl)ethanone
CID 2030652
2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-methylphenyl)methylideneamino]acetamide
CID 1282666
N-(4-chlorophenyl)-2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1130255
2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-1-(4-hydroxyphenyl)propylideneamino]acetamide
CID 136902152
N-[3-[4-methyl-5-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]phenyl]benzamide
CID 3910498
2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(cinnamylideneamino)acetamide
CID 6798572

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-1-phenylpropylideneamino]acetamide?
The IUPAC name of 2-[[5-(3-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-1-phenylpropylideneamino]acetamide (CID 6517417) is 2-[[5-(3-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-1-phenylpropylideneamino]acetamide.
What is the SMILES notation for 2-[[5-(3-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-1-phenylpropylideneamino]acetamide?
The canonical SMILES for 2-[[5-(3-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-1-phenylpropylideneamino]acetamide is CC/C(=N/NC(=O)CSc1nnc(-c2cccc(Cl)c2)n1C)c1ccccc1.
What is the InChIKey of 2-[[5-(3-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-1-phenylpropylideneamino]acetamide?
The InChIKey is SGEQEYDATFLCSX-XLNRJJMWSA-N. The full InChI is InChI=1S/C20H20ClN5OS/c1-3-17(14-8-5-4-6-9-14)22-23-18(27)13-28-20-25-24-19(26(20)2)15-10-7-11-16(21)12-15/h4-12H,3,13H2,1-2H3,(H,23,27)/b22-17-.
What are the key properties of 2-[[5-(3-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-1-phenylpropylideneamino]acetamide?
2-[[5-(3-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-1-phenylpropylideneamino]acetamide has a molecular weight of 413.93 g/mol, XLogP of 4.16, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(3-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-1-phenylpropylideneamino]acetamide is sourced from PubChem (CID 6517417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).