N-(4-ethoxy-2-nitrophenyl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide

C12H14N6O4S — CID 23770323

IUPACN-(4-ethoxy-2-nitrophenyl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide
SMILESCCOc1ccc(NC(=O)CSc2nnnn2C)c([N+](=O)[O-])c1
InChIInChI=1S/C12H14N6O4S/c1-3-22-8-4-5-9(10(6-8)18(20)21)13-11(19)7-23-12-14-15-16-17(12)2/h4-6H,3,7H2,1-2H3,(H,13,19)
InChIKeyNEQKCTZSOIKJAV-UHFFFAOYSA-N
MW338.35 g/mol
LogP1.25
Rot. Bonds7

About N-(4-ethoxy-2-nitrophenyl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide

N-(4-ethoxy-2-nitrophenyl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide (PubChem CID 23770323) has the molecular formula C12H14N6O4S and a molecular weight of 338.35 g/mol. Its IUPAC name is N-(4-ethoxy-2-nitrophenyl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(4-ethoxy-2-nitrophenyl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide
PubChem CID23770323
Molecular FormulaC12H14N6O4S
Molecular Weight338.35 g/mol
Exact Mass338.08
IUPAC NameN-(4-ethoxy-2-nitrophenyl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide
SMILESCCOc1ccc(NC(=O)CSc2nnnn2C)c([N+](=O)[O-])c1
InChIInChI=1S/C12H14N6O4S/c1-3-22-8-4-5-9(10(6-8)18(20)21)13-11(19)7-23-12-14-15-16-17(12)2/h4-6H,3,7H2,1-2H3,(H,13,19)
InChIKeyNEQKCTZSOIKJAV-UHFFFAOYSA-N
XLogP1.25
TPSA125.07 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.35
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-(4-ethoxy-2-nitrophenyl)acetamide
CID 26388946
2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-ethoxy-2-nitrophenyl)acetamide
CID 42122994
2-(2,5-dimethylphenyl)sulfanyl-N-(4-ethoxy-2-nitrophenyl)acetamide
CID 35986495
N-(4-ethoxy-2-nitrophenyl)-2-[1-(3-fluorophenyl)imidazol-2-yl]sulfanylacetamide
CID 30063115
N,N'-bis(4-ethoxy-2-nitrophenyl)hexanediamide
CID 5235455
N-(4-ethoxy-2-nitrophenyl)-2-[(3-methyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]acetamide
CID 3456400
N-(4-ethoxy-2-nitrophenyl)-2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 36748910
2-(1-cyclohexyltetrazol-5-yl)sulfanyl-N-(4-methoxy-2-nitrophenyl)acetamide
CID 46639292
N-(2,4-dimethoxyphenyl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 1081017
2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-(4-methyl-2-nitrophenyl)acetamide
CID 18874148
3-chloro-N-(4-ethoxy-2-nitrophenyl)propanamide
CID 4644339
N-(4-ethoxy-2-nitrophenyl)pentanamide
CID 4295410

Frequently Asked Questions

What is the IUPAC name of N-(4-ethoxy-2-nitrophenyl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide?
The IUPAC name of N-(4-ethoxy-2-nitrophenyl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide (CID 23770323) is N-(4-ethoxy-2-nitrophenyl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide.
What is the SMILES notation for N-(4-ethoxy-2-nitrophenyl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide?
The canonical SMILES for N-(4-ethoxy-2-nitrophenyl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide is CCOc1ccc(NC(=O)CSc2nnnn2C)c([N+](=O)[O-])c1.
What is the InChIKey of N-(4-ethoxy-2-nitrophenyl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide?
The InChIKey is NEQKCTZSOIKJAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N6O4S/c1-3-22-8-4-5-9(10(6-8)18(20)21)13-11(19)7-23-12-14-15-16-17(12)2/h4-6H,3,7H2,1-2H3,(H,13,19).
What are the key properties of N-(4-ethoxy-2-nitrophenyl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide?
N-(4-ethoxy-2-nitrophenyl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide has a molecular weight of 338.35 g/mol, XLogP of 1.25, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethoxy-2-nitrophenyl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide is sourced from PubChem (CID 23770323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).