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

C18H17N5O3S — CID 11836715

IUPAC2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)acetamide
SMILESCc1ccc(-n2c(C)nnc2SCC(=O)Nc2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C18H17N5O3S/c1-12-7-9-14(10-8-12)22-13(2)20-21-18(22)27-11-17(24)19-15-5-3-4-6-16(15)23(25)26/h3-10H,11H2,1-2H3,(H,19,24)
InChIKeyYONHCHXIBGBLRM-UHFFFAOYSA-N
MW383.43 g/mol
LogP3.52
Rot. Bonds6

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

2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)acetamide (PubChem CID 11836715) has the molecular formula C18H17N5O3S and a molecular weight of 383.43 g/mol. Its IUPAC name is 2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)acetamide
PubChem CID11836715
Molecular FormulaC18H17N5O3S
Molecular Weight383.43 g/mol
Exact Mass383.11
IUPAC Name2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)acetamide
SMILESCc1ccc(-n2c(C)nnc2SCC(=O)Nc2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C18H17N5O3S/c1-12-7-9-14(10-8-12)22-13(2)20-21-18(22)27-11-17(24)19-15-5-3-4-6-16(15)23(25)26/h3-10H,11H2,1-2H3,(H,19,24)
InChIKeyYONHCHXIBGBLRM-UHFFFAOYSA-N
XLogP3.52
TPSA102.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.43
LogP ≤ 53.52
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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Frequently Asked Questions

What is the IUPAC name of 2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)acetamide?
The IUPAC name of 2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)acetamide (CID 11836715) is 2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)acetamide.
What is the SMILES notation for 2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)acetamide?
The canonical SMILES for 2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)acetamide is Cc1ccc(-n2c(C)nnc2SCC(=O)Nc2ccccc2[N+](=O)[O-])cc1.
What is the InChIKey of 2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)acetamide?
The InChIKey is YONHCHXIBGBLRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O3S/c1-12-7-9-14(10-8-12)22-13(2)20-21-18(22)27-11-17(24)19-15-5-3-4-6-16(15)23(25)26/h3-10H,11H2,1-2H3,(H,19,24).
What are the key properties of 2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)acetamide?
2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)acetamide has a molecular weight of 383.43 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)acetamide is sourced from PubChem (CID 11836715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).