2-(1-methyltetrazol-5-yl)sulfanyl-N-[(E)-(4-nitrophenyl)methylideneamino]acetamide

C11H11N7O3S — CID 71454046

IUPAC2-(1-methyltetrazol-5-yl)sulfanyl-N-[(E)-(4-nitrophenyl)methylideneamino]acetamide
SMILESCn1nnnc1SCC(=O)N/N=C/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H11N7O3S/c1-17-11(14-15-16-17)22-7-10(19)13-12-6-8-2-4-9(5-3-8)18(20)21/h2-6H,7H2,1H3,(H,13,19)/b12-6+
InChIKeyKMRLOFQMFWZIAB-WUXMJOGZSA-N
MW321.32 g/mol
LogP0.36
Rot. Bonds6

About 2-(1-methyltetrazol-5-yl)sulfanyl-N-[(E)-(4-nitrophenyl)methylideneamino]acetamide

2-(1-methyltetrazol-5-yl)sulfanyl-N-[(E)-(4-nitrophenyl)methylideneamino]acetamide (PubChem CID 71454046) has the molecular formula C11H11N7O3S and a molecular weight of 321.32 g/mol. Its IUPAC name is 2-(1-methyltetrazol-5-yl)sulfanyl-N-[(E)-(4-nitrophenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(1-methyltetrazol-5-yl)sulfanyl-N-[(E)-(4-nitrophenyl)methylideneamino]acetamide
PubChem CID71454046
Molecular FormulaC11H11N7O3S
Molecular Weight321.32 g/mol
Exact Mass321.06
IUPAC Name2-(1-methyltetrazol-5-yl)sulfanyl-N-[(E)-(4-nitrophenyl)methylideneamino]acetamide
SMILESCn1nnnc1SCC(=O)N/N=C/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H11N7O3S/c1-17-11(14-15-16-17)22-7-10(19)13-12-6-8-2-4-9(5-3-8)18(20)21/h2-6H,7H2,1H3,(H,13,19)/b12-6+
InChIKeyKMRLOFQMFWZIAB-WUXMJOGZSA-N
XLogP0.36
TPSA128.20 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.32
LogP ≤ 50.36
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-(1-methyltetrazol-5-yl)sulfanyl-N-[(E)-(4-nitrophenyl)methylideneamino]acetamide?
The IUPAC name of 2-(1-methyltetrazol-5-yl)sulfanyl-N-[(E)-(4-nitrophenyl)methylideneamino]acetamide (CID 71454046) is 2-(1-methyltetrazol-5-yl)sulfanyl-N-[(E)-(4-nitrophenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-(1-methyltetrazol-5-yl)sulfanyl-N-[(E)-(4-nitrophenyl)methylideneamino]acetamide?
The canonical SMILES for 2-(1-methyltetrazol-5-yl)sulfanyl-N-[(E)-(4-nitrophenyl)methylideneamino]acetamide is Cn1nnnc1SCC(=O)N/N=C/c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-(1-methyltetrazol-5-yl)sulfanyl-N-[(E)-(4-nitrophenyl)methylideneamino]acetamide?
The InChIKey is KMRLOFQMFWZIAB-WUXMJOGZSA-N. The full InChI is InChI=1S/C11H11N7O3S/c1-17-11(14-15-16-17)22-7-10(19)13-12-6-8-2-4-9(5-3-8)18(20)21/h2-6H,7H2,1H3,(H,13,19)/b12-6+.
What are the key properties of 2-(1-methyltetrazol-5-yl)sulfanyl-N-[(E)-(4-nitrophenyl)methylideneamino]acetamide?
2-(1-methyltetrazol-5-yl)sulfanyl-N-[(E)-(4-nitrophenyl)methylideneamino]acetamide has a molecular weight of 321.32 g/mol, XLogP of 0.36, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methyltetrazol-5-yl)sulfanyl-N-[(E)-(4-nitrophenyl)methylideneamino]acetamide is sourced from PubChem (CID 71454046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).