2-(1-methyltetrazol-5-yl)sulfanyl-N-(2-nitrophenyl)acetamide

C10H10N6O3S — CID 4105778

IUPAC2-(1-methyltetrazol-5-yl)sulfanyl-N-(2-nitrophenyl)acetamide
SMILESCn1nnnc1SCC(=O)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C10H10N6O3S/c1-15-10(12-13-14-15)20-6-9(17)11-7-4-2-3-5-8(7)16(18)19/h2-5H,6H2,1H3,(H,11,17)
InChIKeyVBMWIYLJGRCRAC-UHFFFAOYSA-N
MW294.30 g/mol
LogP0.85
Rot. Bonds5

About 2-(1-methyltetrazol-5-yl)sulfanyl-N-(2-nitrophenyl)acetamide

2-(1-methyltetrazol-5-yl)sulfanyl-N-(2-nitrophenyl)acetamide (PubChem CID 4105778) has the molecular formula C10H10N6O3S and a molecular weight of 294.30 g/mol. Its IUPAC name is 2-(1-methyltetrazol-5-yl)sulfanyl-N-(2-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-(1-methyltetrazol-5-yl)sulfanyl-N-(2-nitrophenyl)acetamide
PubChem CID4105778
Molecular FormulaC10H10N6O3S
Molecular Weight294.30 g/mol
Exact Mass294.05
IUPAC Name2-(1-methyltetrazol-5-yl)sulfanyl-N-(2-nitrophenyl)acetamide
SMILESCn1nnnc1SCC(=O)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C10H10N6O3S/c1-15-10(12-13-14-15)20-6-9(17)11-7-4-2-3-5-8(7)16(18)19/h2-5H,6H2,1H3,(H,11,17)
InChIKeyVBMWIYLJGRCRAC-UHFFFAOYSA-N
XLogP0.85
TPSA115.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.30
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-methyl-5-(trifluoromethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(2-nitrophenyl)acetamide
CID 5059840
2-(5-methyl-1H-tetrazol-1-yl)-N-(2-nitrophenyl)acetamide
CID 2918760
2-(1-Methyl-1H-tetrazol-5-ylsulfanyl)-N-(2-morpholin-4-yl-phenyl)-acetamide
CID 647118
2-(1-Methyl-1H-tetrazol-5-ylsulfanyl)-N-(2-piperidin-1-yl-phenyl)-acetamide
CID 652811
2-(1-methyltetrazol-5-yl)sulfanyl-N-(3-nitrophenyl)acetamide
CID 689210
T5223591
CID 3441072
4-methyl-5-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]acetyl}-2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-2-one
CID 16317610
2-(1-methyltetrazol-5-yl)sulfanyl-N-phenylpropanamide
CID 4813931
N-{3-[2-(1-Methyl-1H-tetrazol-5-ylsulfanyl)-acetylamino]-phenyl}-propionamide
CID 650332
N-(2-nitrophenyl)-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
CID 2876978
N-[3-(acetylamino)phenyl]-2-[(1-methyl-1H-tetrazol-5-yl)thio]acetamide
CID 1301815
N-(2,5-difluorophenyl)-2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]acetamide
CID 670674

Frequently Asked Questions

What is the IUPAC name of 2-(1-methyltetrazol-5-yl)sulfanyl-N-(2-nitrophenyl)acetamide?
The IUPAC name of 2-(1-methyltetrazol-5-yl)sulfanyl-N-(2-nitrophenyl)acetamide (CID 4105778) is 2-(1-methyltetrazol-5-yl)sulfanyl-N-(2-nitrophenyl)acetamide.
What is the SMILES notation for 2-(1-methyltetrazol-5-yl)sulfanyl-N-(2-nitrophenyl)acetamide?
The canonical SMILES for 2-(1-methyltetrazol-5-yl)sulfanyl-N-(2-nitrophenyl)acetamide is Cn1nnnc1SCC(=O)Nc1ccccc1[N+](=O)[O-].
What is the InChIKey of 2-(1-methyltetrazol-5-yl)sulfanyl-N-(2-nitrophenyl)acetamide?
The InChIKey is VBMWIYLJGRCRAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N6O3S/c1-15-10(12-13-14-15)20-6-9(17)11-7-4-2-3-5-8(7)16(18)19/h2-5H,6H2,1H3,(H,11,17).
What are the key properties of 2-(1-methyltetrazol-5-yl)sulfanyl-N-(2-nitrophenyl)acetamide?
2-(1-methyltetrazol-5-yl)sulfanyl-N-(2-nitrophenyl)acetamide has a molecular weight of 294.30 g/mol, XLogP of 0.85, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methyltetrazol-5-yl)sulfanyl-N-(2-nitrophenyl)acetamide is sourced from PubChem (CID 4105778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).