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

C17H14ClN5O3S — CID 3140945

IUPAC2-[[4-(3-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide
SMILESCc1nnc(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)n1-c1cccc(Cl)c1
InChIInChI=1S/C17H14ClN5O3S/c1-11-20-21-17(22(11)15-4-2-3-12(18)9-15)27-10-16(24)19-13-5-7-14(8-6-13)23(25)26/h2-9H,10H2,1H3,(H,19,24)
InChIKeyBMWVVBAEAALGDM-UHFFFAOYSA-N
MW403.85 g/mol
LogP3.87
Rot. Bonds6

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

2-[[4-(3-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide (PubChem CID 3140945) has the molecular formula C17H14ClN5O3S and a molecular weight of 403.85 g/mol. Its IUPAC name is 2-[[4-(3-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[[4-(3-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide
PubChem CID3140945
Molecular FormulaC17H14ClN5O3S
Molecular Weight403.85 g/mol
Exact Mass403.05
IUPAC Name2-[[4-(3-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide
SMILESCc1nnc(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)n1-c1cccc(Cl)c1
InChIInChI=1S/C17H14ClN5O3S/c1-11-20-21-17(22(11)15-4-2-3-12(18)9-15)27-10-16(24)19-13-5-7-14(8-6-13)23(25)26/h2-9H,10H2,1H3,(H,19,24)
InChIKeyBMWVVBAEAALGDM-UHFFFAOYSA-N
XLogP3.87
TPSA102.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.85
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-(3-chlorophenyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)acetamide
CID 3168822
N-(3-chlorophenyl)-2-[[4-(4-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126094692
N-(4-chlorophenyl)-2-[[5-(3-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1022795
2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide
CID 788503
2-[[5-(2,4-dichlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide
CID 17301272
2-[[4-(4-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 1316163
2-[[4-(3-chlorophenyl)-5-[(4-methylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 1130312
2-[5-acetyl-1-(4-chlorophenyl)-4-methylimidazol-2-yl]sulfanyl-N-(4-nitrophenyl)acetamide
CID 162639346
N-(5-chloro-2-fluorophenyl)-2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16514137
N-(4-chlorophenyl)-2-[[4-(4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1318375
2-[[4-(3-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-(4-nitrobenzoyl)piperazin-1-yl]ethanone
CID 4006070
2-[[4-(3-acetamidophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(3-chlorophenyl)methyl]acetamide
CID 55570689

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide?
The IUPAC name of 2-[[4-(3-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide (CID 3140945) is 2-[[4-(3-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide.
What is the SMILES notation for 2-[[4-(3-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide?
The canonical SMILES for 2-[[4-(3-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide is Cc1nnc(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)n1-c1cccc(Cl)c1.
What is the InChIKey of 2-[[4-(3-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide?
The InChIKey is BMWVVBAEAALGDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN5O3S/c1-11-20-21-17(22(11)15-4-2-3-12(18)9-15)27-10-16(24)19-13-5-7-14(8-6-13)23(25)26/h2-9H,10H2,1H3,(H,19,24).
What are the key properties of 2-[[4-(3-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide?
2-[[4-(3-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide has a molecular weight of 403.85 g/mol, XLogP of 3.87, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide is sourced from PubChem (CID 3140945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).