1-(2-nitrophenyl)-2-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]sulfanylethanone

C18H17N5O3S — CID 5275174

IUPAC1-(2-nitrophenyl)-2-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]sulfanylethanone
SMILESCc1cc(C)c(-n2nnnc2SCC(=O)c2ccccc2[N+](=O)[O-])c(C)c1
InChIInChI=1S/C18H17N5O3S/c1-11-8-12(2)17(13(3)9-11)22-18(19-20-21-22)27-10-16(24)14-6-4-5-7-15(14)23(25)26/h4-9H,10H2,1-3H3
InChIKeyZMNJRIFUBXIKQD-UHFFFAOYSA-N
MW383.43 g/mol
LogP3.47
Rot. Bonds6

About 1-(2-nitrophenyl)-2-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]sulfanylethanone

1-(2-nitrophenyl)-2-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]sulfanylethanone (PubChem CID 5275174) has the molecular formula C18H17N5O3S and a molecular weight of 383.43 g/mol. Its IUPAC name is 1-(2-nitrophenyl)-2-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]sulfanylethanone.

Molecular Properties

Compound Name1-(2-nitrophenyl)-2-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]sulfanylethanone
PubChem CID5275174
Molecular FormulaC18H17N5O3S
Molecular Weight383.43 g/mol
Exact Mass383.11
IUPAC Name1-(2-nitrophenyl)-2-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]sulfanylethanone
SMILESCc1cc(C)c(-n2nnnc2SCC(=O)c2ccccc2[N+](=O)[O-])c(C)c1
InChIInChI=1S/C18H17N5O3S/c1-11-8-12(2)17(13(3)9-11)22-18(19-20-21-22)27-10-16(24)14-6-4-5-7-15(14)23(25)26/h4-9H,10H2,1-3H3
InChIKeyZMNJRIFUBXIKQD-UHFFFAOYSA-N
XLogP3.47
TPSA103.81 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.43
LogP ≤ 53.47
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of 1-(2-nitrophenyl)-2-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]sulfanylethanone?
The IUPAC name of 1-(2-nitrophenyl)-2-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]sulfanylethanone (CID 5275174) is 1-(2-nitrophenyl)-2-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]sulfanylethanone.
What is the SMILES notation for 1-(2-nitrophenyl)-2-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]sulfanylethanone?
The canonical SMILES for 1-(2-nitrophenyl)-2-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]sulfanylethanone is Cc1cc(C)c(-n2nnnc2SCC(=O)c2ccccc2[N+](=O)[O-])c(C)c1.
What is the InChIKey of 1-(2-nitrophenyl)-2-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]sulfanylethanone?
The InChIKey is ZMNJRIFUBXIKQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O3S/c1-11-8-12(2)17(13(3)9-11)22-18(19-20-21-22)27-10-16(24)14-6-4-5-7-15(14)23(25)26/h4-9H,10H2,1-3H3.
What are the key properties of 1-(2-nitrophenyl)-2-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]sulfanylethanone?
1-(2-nitrophenyl)-2-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]sulfanylethanone has a molecular weight of 383.43 g/mol, XLogP of 3.47, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-nitrophenyl)-2-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]sulfanylethanone is sourced from PubChem (CID 5275174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).