3-[1-(2-methylpropyl)tetrazol-5-yl]sulfanyl-N-(2-nitrophenyl)propanamide

C14H18N6O3S — CID 46632859

IUPAC3-[1-(2-methylpropyl)tetrazol-5-yl]sulfanyl-N-(2-nitrophenyl)propanamide
SMILESCC(C)Cn1nnnc1SCCC(=O)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H18N6O3S/c1-10(2)9-19-14(16-17-18-19)24-8-7-13(21)15-11-5-3-4-6-12(11)20(22)23/h3-6,10H,7-9H2,1-2H3,(H,15,21)
InChIKeySANJXUPQLHGHLM-UHFFFAOYSA-N
MW350.40 g/mol
LogP2.36
Rot. Bonds8

About 3-[1-(2-methylpropyl)tetrazol-5-yl]sulfanyl-N-(2-nitrophenyl)propanamide

3-[1-(2-methylpropyl)tetrazol-5-yl]sulfanyl-N-(2-nitrophenyl)propanamide (PubChem CID 46632859) has the molecular formula C14H18N6O3S and a molecular weight of 350.40 g/mol. Its IUPAC name is 3-[1-(2-methylpropyl)tetrazol-5-yl]sulfanyl-N-(2-nitrophenyl)propanamide.

Molecular Properties

Compound Name3-[1-(2-methylpropyl)tetrazol-5-yl]sulfanyl-N-(2-nitrophenyl)propanamide
PubChem CID46632859
Molecular FormulaC14H18N6O3S
Molecular Weight350.40 g/mol
Exact Mass350.12
IUPAC Name3-[1-(2-methylpropyl)tetrazol-5-yl]sulfanyl-N-(2-nitrophenyl)propanamide
SMILESCC(C)Cn1nnnc1SCCC(=O)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H18N6O3S/c1-10(2)9-19-14(16-17-18-19)24-8-7-13(21)15-11-5-3-4-6-12(11)20(22)23/h3-6,10H,7-9H2,1-2H3,(H,15,21)
InChIKeySANJXUPQLHGHLM-UHFFFAOYSA-N
XLogP2.36
TPSA115.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.40
LogP ≤ 52.36
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

3-[1-(2-methylpropyl)tetrazol-5-yl]sulfanyl-N-phenylpropanamide
CID 35723023
2-[1-(furan-2-ylmethyl)tetrazol-5-yl]sulfanyl-N-(2-nitrophenyl)acetamide
CID 55498993
N-(2-chloro-3-pyridinyl)-2-[1-(2-methylpropyl)tetrazol-5-yl]sulfanylacetamide
CID 36795150
3-[[4-amino-5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)propanamide
CID 46429204
2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-(2-nitrophenyl)acetamide
CID 2982401
3-[[5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)propanamide
CID 46518571
2-[1-(2-methylpropyl)tetrazol-5-yl]sulfanyl-N-naphthalen-1-ylpropanamide
CID 51270251
2-[1-(2-methylpropyl)tetrazol-5-yl]sulfanyl-N-(1-phenylethyl)acetamide
CID 51270218
3-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)propanamide
CID 46518464
N-(2-chlorophenyl)-3-(1-methyltetrazol-5-yl)sulfanylpropanamide
CID 17387870
N,N'-bis(2-nitrophenyl)propanediamide
CID 3819304
2-[1-(2-bromo-4-methylphenyl)tetrazol-5-yl]sulfanyl-N-(2-nitrophenyl)acetamide
CID 5275050

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-methylpropyl)tetrazol-5-yl]sulfanyl-N-(2-nitrophenyl)propanamide?
The IUPAC name of 3-[1-(2-methylpropyl)tetrazol-5-yl]sulfanyl-N-(2-nitrophenyl)propanamide (CID 46632859) is 3-[1-(2-methylpropyl)tetrazol-5-yl]sulfanyl-N-(2-nitrophenyl)propanamide.
What is the SMILES notation for 3-[1-(2-methylpropyl)tetrazol-5-yl]sulfanyl-N-(2-nitrophenyl)propanamide?
The canonical SMILES for 3-[1-(2-methylpropyl)tetrazol-5-yl]sulfanyl-N-(2-nitrophenyl)propanamide is CC(C)Cn1nnnc1SCCC(=O)Nc1ccccc1[N+](=O)[O-].
What is the InChIKey of 3-[1-(2-methylpropyl)tetrazol-5-yl]sulfanyl-N-(2-nitrophenyl)propanamide?
The InChIKey is SANJXUPQLHGHLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N6O3S/c1-10(2)9-19-14(16-17-18-19)24-8-7-13(21)15-11-5-3-4-6-12(11)20(22)23/h3-6,10H,7-9H2,1-2H3,(H,15,21).
What are the key properties of 3-[1-(2-methylpropyl)tetrazol-5-yl]sulfanyl-N-(2-nitrophenyl)propanamide?
3-[1-(2-methylpropyl)tetrazol-5-yl]sulfanyl-N-(2-nitrophenyl)propanamide has a molecular weight of 350.40 g/mol, XLogP of 2.36, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-methylpropyl)tetrazol-5-yl]sulfanyl-N-(2-nitrophenyl)propanamide is sourced from PubChem (CID 46632859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).