2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]acetamide

C16H14N6O3S2 — CID 6866682

IUPAC2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]acetamide
SMILESCn1c(SCC(=O)N/N=C/c2ccc([N+](=O)[O-])s2)nnc1-c1ccccc1
InChIInChI=1S/C16H14N6O3S2/c1-21-15(11-5-3-2-4-6-11)19-20-16(21)26-10-13(23)18-17-9-12-7-8-14(27-12)22(24)25/h2-9H,10H2,1H3,(H,18,23)/b17-9+
InChIKeyRKXLMGNKNHQREL-RQZCQDPDSA-N
MW402.46 g/mol
LogP2.69
Rot. Bonds7

About 2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]acetamide

2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]acetamide (PubChem CID 6866682) has the molecular formula C16H14N6O3S2 and a molecular weight of 402.46 g/mol. Its IUPAC name is 2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]acetamide
PubChem CID6866682
Molecular FormulaC16H14N6O3S2
Molecular Weight402.46 g/mol
Exact Mass402.06
IUPAC Name2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]acetamide
SMILESCn1c(SCC(=O)N/N=C/c2ccc([N+](=O)[O-])s2)nnc1-c1ccccc1
InChIInChI=1S/C16H14N6O3S2/c1-21-15(11-5-3-2-4-6-11)19-20-16(21)26-10-13(23)18-17-9-12-7-8-14(27-12)22(24)25/h2-9H,10H2,1H3,(H,18,23)/b17-9+
InChIKeyRKXLMGNKNHQREL-RQZCQDPDSA-N
XLogP2.69
TPSA115.31 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.46
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'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-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]acetamide?
The IUPAC name of 2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]acetamide (CID 6866682) is 2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]acetamide.
What is the SMILES notation for 2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]acetamide?
The canonical SMILES for 2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]acetamide is Cn1c(SCC(=O)N/N=C/c2ccc([N+](=O)[O-])s2)nnc1-c1ccccc1.
What is the InChIKey of 2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]acetamide?
The InChIKey is RKXLMGNKNHQREL-RQZCQDPDSA-N. The full InChI is InChI=1S/C16H14N6O3S2/c1-21-15(11-5-3-2-4-6-11)19-20-16(21)26-10-13(23)18-17-9-12-7-8-14(27-12)22(24)25/h2-9H,10H2,1H3,(H,18,23)/b17-9+.
What are the key properties of 2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]acetamide?
2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]acetamide has a molecular weight of 402.46 g/mol, XLogP of 2.69, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]acetamide is sourced from PubChem (CID 6866682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).