1-nitro-3-[2,4,6-tri(propan-2-yl)phenyl]sulfonyl-2H-triazole

C17H26N4O4S — CID 19818801

IUPAC1-nitro-3-[2,4,6-tri(propan-2-yl)phenyl]sulfonyl-2H-triazole
SMILESCC(C)c1cc(C(C)C)c(S(=O)(=O)N2C=CN([N+](=O)[O-])N2)c(C(C)C)c1
InChIInChI=1S/C17H26N4O4S/c1-11(2)14-9-15(12(3)4)17(16(10-14)13(5)6)26(24,25)20-8-7-19(18-20)21(22)23/h7-13,18H,1-6H3
InChIKeyMYHLVBWLHWYUMO-UHFFFAOYSA-N
MW382.49 g/mol
LogP3.45
Rot. Bonds6

About 1-nitro-3-[2,4,6-tri(propan-2-yl)phenyl]sulfonyl-2H-triazole

1-nitro-3-[2,4,6-tri(propan-2-yl)phenyl]sulfonyl-2H-triazole (PubChem CID 19818801) has the molecular formula C17H26N4O4S and a molecular weight of 382.49 g/mol. Its IUPAC name is 1-nitro-3-[2,4,6-tri(propan-2-yl)phenyl]sulfonyl-2H-triazole.

Molecular Properties

Compound Name1-nitro-3-[2,4,6-tri(propan-2-yl)phenyl]sulfonyl-2H-triazole
PubChem CID19818801
Molecular FormulaC17H26N4O4S
Molecular Weight382.49 g/mol
Exact Mass382.17
IUPAC Name1-nitro-3-[2,4,6-tri(propan-2-yl)phenyl]sulfonyl-2H-triazole
SMILESCC(C)c1cc(C(C)C)c(S(=O)(=O)N2C=CN([N+](=O)[O-])N2)c(C(C)C)c1
InChIInChI=1S/C17H26N4O4S/c1-11(2)14-9-15(12(3)4)17(16(10-14)13(5)6)26(24,25)20-8-7-19(18-20)21(22)23/h7-13,18H,1-6H3
InChIKeyMYHLVBWLHWYUMO-UHFFFAOYSA-N
XLogP3.45
TPSA95.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', '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-nitro-3-[2,4,6-tri(propan-2-yl)phenyl]sulfonyl-2H-triazole?
The IUPAC name of 1-nitro-3-[2,4,6-tri(propan-2-yl)phenyl]sulfonyl-2H-triazole (CID 19818801) is 1-nitro-3-[2,4,6-tri(propan-2-yl)phenyl]sulfonyl-2H-triazole.
What is the SMILES notation for 1-nitro-3-[2,4,6-tri(propan-2-yl)phenyl]sulfonyl-2H-triazole?
The canonical SMILES for 1-nitro-3-[2,4,6-tri(propan-2-yl)phenyl]sulfonyl-2H-triazole is CC(C)c1cc(C(C)C)c(S(=O)(=O)N2C=CN([N+](=O)[O-])N2)c(C(C)C)c1.
What is the InChIKey of 1-nitro-3-[2,4,6-tri(propan-2-yl)phenyl]sulfonyl-2H-triazole?
The InChIKey is MYHLVBWLHWYUMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O4S/c1-11(2)14-9-15(12(3)4)17(16(10-14)13(5)6)26(24,25)20-8-7-19(18-20)21(22)23/h7-13,18H,1-6H3.
What are the key properties of 1-nitro-3-[2,4,6-tri(propan-2-yl)phenyl]sulfonyl-2H-triazole?
1-nitro-3-[2,4,6-tri(propan-2-yl)phenyl]sulfonyl-2H-triazole has a molecular weight of 382.49 g/mol, XLogP of 3.45, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-nitro-3-[2,4,6-tri(propan-2-yl)phenyl]sulfonyl-2H-triazole is sourced from PubChem (CID 19818801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).