2-(1-tert-butyltetrazol-5-yl)sulfanyl-N-(4-chloro-2-nitrophenyl)acetamide

C13H15ClN6O3S — CID 27045960

IUPAC2-(1-tert-butyltetrazol-5-yl)sulfanyl-N-(4-chloro-2-nitrophenyl)acetamide
SMILESCC(C)(C)n1nnnc1SCC(=O)Nc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C13H15ClN6O3S/c1-13(2,3)19-12(16-17-18-19)24-7-11(21)15-9-5-4-8(14)6-10(9)20(22)23/h4-6H,7H2,1-3H3,(H,15,21)
InChIKeyVXFDLUSRARQLBR-UHFFFAOYSA-N
MW370.82 g/mol
LogP2.72
Rot. Bonds5

About 2-(1-tert-butyltetrazol-5-yl)sulfanyl-N-(4-chloro-2-nitrophenyl)acetamide

2-(1-tert-butyltetrazol-5-yl)sulfanyl-N-(4-chloro-2-nitrophenyl)acetamide (PubChem CID 27045960) has the molecular formula C13H15ClN6O3S and a molecular weight of 370.82 g/mol. Its IUPAC name is 2-(1-tert-butyltetrazol-5-yl)sulfanyl-N-(4-chloro-2-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-(1-tert-butyltetrazol-5-yl)sulfanyl-N-(4-chloro-2-nitrophenyl)acetamide
PubChem CID27045960
Molecular FormulaC13H15ClN6O3S
Molecular Weight370.82 g/mol
Exact Mass370.06
IUPAC Name2-(1-tert-butyltetrazol-5-yl)sulfanyl-N-(4-chloro-2-nitrophenyl)acetamide
SMILESCC(C)(C)n1nnnc1SCC(=O)Nc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C13H15ClN6O3S/c1-13(2,3)19-12(16-17-18-19)24-7-11(21)15-9-5-4-8(14)6-10(9)20(22)23/h4-6H,7H2,1-3H3,(H,15,21)
InChIKeyVXFDLUSRARQLBR-UHFFFAOYSA-N
XLogP2.72
TPSA115.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.82
LogP ≤ 52.72
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

N-(5-chloro-2-nitrophenyl)-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
CID 7757140
N-(4-chloro-2-nitrophenyl)-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 112785120
2-(1-tert-butyltetrazol-5-yl)sulfanyl-N-(3,4-difluorophenyl)acetamide
CID 27045873
N-(4-chloro-2-nitrophenyl)-2-imidazo[1,5-a]pyridin-3-ylsulfanylacetamide
CID 31709417
2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methyl-2-nitrophenyl)acetamide
CID 35975970
N-(4-chloro-2-nitrophenyl)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 112779855
N-(4-chloro-2-nitrophenyl)-2-[(4-methyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 112770639
N-(4-ethoxy-2-nitrophenyl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 23770323
2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-(2-methyl-4-nitrophenyl)acetamide
CID 4674077
3-(4-chloro-2-nitroanilino)-2,2-dimethylpropanamide
CID 60507711
N-(2-chloro-4-nitrophenyl)-2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylacetamide
CID 18874256
2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanyl-N-(4-methyl-2-nitrophenyl)acetamide
CID 55432169

Frequently Asked Questions

What is the IUPAC name of 2-(1-tert-butyltetrazol-5-yl)sulfanyl-N-(4-chloro-2-nitrophenyl)acetamide?
The IUPAC name of 2-(1-tert-butyltetrazol-5-yl)sulfanyl-N-(4-chloro-2-nitrophenyl)acetamide (CID 27045960) is 2-(1-tert-butyltetrazol-5-yl)sulfanyl-N-(4-chloro-2-nitrophenyl)acetamide.
What is the SMILES notation for 2-(1-tert-butyltetrazol-5-yl)sulfanyl-N-(4-chloro-2-nitrophenyl)acetamide?
The canonical SMILES for 2-(1-tert-butyltetrazol-5-yl)sulfanyl-N-(4-chloro-2-nitrophenyl)acetamide is CC(C)(C)n1nnnc1SCC(=O)Nc1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of 2-(1-tert-butyltetrazol-5-yl)sulfanyl-N-(4-chloro-2-nitrophenyl)acetamide?
The InChIKey is VXFDLUSRARQLBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN6O3S/c1-13(2,3)19-12(16-17-18-19)24-7-11(21)15-9-5-4-8(14)6-10(9)20(22)23/h4-6H,7H2,1-3H3,(H,15,21).
What are the key properties of 2-(1-tert-butyltetrazol-5-yl)sulfanyl-N-(4-chloro-2-nitrophenyl)acetamide?
2-(1-tert-butyltetrazol-5-yl)sulfanyl-N-(4-chloro-2-nitrophenyl)acetamide has a molecular weight of 370.82 g/mol, XLogP of 2.72, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-tert-butyltetrazol-5-yl)sulfanyl-N-(4-chloro-2-nitrophenyl)acetamide is sourced from PubChem (CID 27045960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).