2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(2-methyl-6-nitrophenyl)acetamide

C18H18N6O3S — CID 7877741

IUPAC2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(2-methyl-6-nitrophenyl)acetamide
SMILESCc1ccc(C)c(-n2nnnc2SCC(=O)Nc2c(C)cccc2[N+](=O)[O-])c1
InChIInChI=1S/C18H18N6O3S/c1-11-7-8-12(2)15(9-11)23-18(20-21-22-23)28-10-16(25)19-17-13(3)5-4-6-14(17)24(26)27/h4-9H,10H2,1-3H3,(H,19,25)
InChIKeyAZELHCMZUJLPGO-UHFFFAOYSA-N
MW398.45 g/mol
LogP3.23
Rot. Bonds6

About 2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(2-methyl-6-nitrophenyl)acetamide

2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(2-methyl-6-nitrophenyl)acetamide (PubChem CID 7877741) has the molecular formula C18H18N6O3S and a molecular weight of 398.45 g/mol. Its IUPAC name is 2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(2-methyl-6-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(2-methyl-6-nitrophenyl)acetamide
PubChem CID7877741
Molecular FormulaC18H18N6O3S
Molecular Weight398.45 g/mol
Exact Mass398.12
IUPAC Name2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(2-methyl-6-nitrophenyl)acetamide
SMILESCc1ccc(C)c(-n2nnnc2SCC(=O)Nc2c(C)cccc2[N+](=O)[O-])c1
InChIInChI=1S/C18H18N6O3S/c1-11-7-8-12(2)15(9-11)23-18(20-21-22-23)28-10-16(25)19-17-13(3)5-4-6-14(17)24(26)27/h4-9H,10H2,1-3H3,(H,19,25)
InChIKeyAZELHCMZUJLPGO-UHFFFAOYSA-N
XLogP3.23
TPSA115.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.45
LogP ≤ 53.23
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-(2-methyl-6-nitrophenyl)-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 7646147
2-[1-(2-bromo-4-methylphenyl)tetrazol-5-yl]sulfanyl-N-(2-nitrophenyl)acetamide
CID 5275050
2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(3-nitrophenyl)acetamide
CID 2485744
N-(2,6-dibromo-4-methylphenyl)-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 2388271
N-(1H-benzimidazol-2-yl)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 2092239
2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-prop-2-enylacetamide
CID 6491312
2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide
CID 4973936
1-(4-methyl-3-nitrophenyl)-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylethanone
CID 7646516
N-(3,5-dimethylphenyl)-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 5137050
2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-(4-methyl-2-nitrophenyl)acetamide
CID 18874148
N-[2,6-di(propan-2-yl)phenyl]-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 2419707
2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-(4-methylphenyl)ethanone
CID 829105

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(2-methyl-6-nitrophenyl)acetamide?
The IUPAC name of 2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(2-methyl-6-nitrophenyl)acetamide (CID 7877741) is 2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(2-methyl-6-nitrophenyl)acetamide.
What is the SMILES notation for 2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(2-methyl-6-nitrophenyl)acetamide?
The canonical SMILES for 2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(2-methyl-6-nitrophenyl)acetamide is Cc1ccc(C)c(-n2nnnc2SCC(=O)Nc2c(C)cccc2[N+](=O)[O-])c1.
What is the InChIKey of 2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(2-methyl-6-nitrophenyl)acetamide?
The InChIKey is AZELHCMZUJLPGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6O3S/c1-11-7-8-12(2)15(9-11)23-18(20-21-22-23)28-10-16(25)19-17-13(3)5-4-6-14(17)24(26)27/h4-9H,10H2,1-3H3,(H,19,25).
What are the key properties of 2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(2-methyl-6-nitrophenyl)acetamide?
2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(2-methyl-6-nitrophenyl)acetamide has a molecular weight of 398.45 g/mol, XLogP of 3.23, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(2-methyl-6-nitrophenyl)acetamide is sourced from PubChem (CID 7877741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).