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

C17H24N4O4S — CID 21462464

IUPAC1-nitro-3-[2,3,4-tri(propan-2-yl)phenyl]sulfonyl-1,2,4-triazole
SMILESCC(C)c1ccc(S(=O)(=O)c2ncn([N+](=O)[O-])n2)c(C(C)C)c1C(C)C
InChIInChI=1S/C17H24N4O4S/c1-10(2)13-7-8-14(16(12(5)6)15(13)11(3)4)26(24,25)17-18-9-20(19-17)21(22)23/h7-12H,1-6H3
InChIKeyKMPLGPVNPHAJRO-UHFFFAOYSA-N
MW380.47 g/mol
LogP3.52
Rot. Bonds6

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

1-nitro-3-[2,3,4-tri(propan-2-yl)phenyl]sulfonyl-1,2,4-triazole (PubChem CID 21462464) has the molecular formula C17H24N4O4S and a molecular weight of 380.47 g/mol. Its IUPAC name is 1-nitro-3-[2,3,4-tri(propan-2-yl)phenyl]sulfonyl-1,2,4-triazole.

Molecular Properties

Compound Name1-nitro-3-[2,3,4-tri(propan-2-yl)phenyl]sulfonyl-1,2,4-triazole
PubChem CID21462464
Molecular FormulaC17H24N4O4S
Molecular Weight380.47 g/mol
Exact Mass380.15
IUPAC Name1-nitro-3-[2,3,4-tri(propan-2-yl)phenyl]sulfonyl-1,2,4-triazole
SMILESCC(C)c1ccc(S(=O)(=O)c2ncn([N+](=O)[O-])n2)c(C(C)C)c1C(C)C
InChIInChI=1S/C17H24N4O4S/c1-10(2)13-7-8-14(16(12(5)6)15(13)11(3)4)26(24,25)17-18-9-20(19-17)21(22)23/h7-12H,1-6H3
InChIKeyKMPLGPVNPHAJRO-UHFFFAOYSA-N
XLogP3.52
TPSA107.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-[2,3,4-tri(propan-2-yl)phenyl]sulfonyl-1,2,4-triazole?
The IUPAC name of 1-nitro-3-[2,3,4-tri(propan-2-yl)phenyl]sulfonyl-1,2,4-triazole (CID 21462464) is 1-nitro-3-[2,3,4-tri(propan-2-yl)phenyl]sulfonyl-1,2,4-triazole.
What is the SMILES notation for 1-nitro-3-[2,3,4-tri(propan-2-yl)phenyl]sulfonyl-1,2,4-triazole?
The canonical SMILES for 1-nitro-3-[2,3,4-tri(propan-2-yl)phenyl]sulfonyl-1,2,4-triazole is CC(C)c1ccc(S(=O)(=O)c2ncn([N+](=O)[O-])n2)c(C(C)C)c1C(C)C.
What is the InChIKey of 1-nitro-3-[2,3,4-tri(propan-2-yl)phenyl]sulfonyl-1,2,4-triazole?
The InChIKey is KMPLGPVNPHAJRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O4S/c1-10(2)13-7-8-14(16(12(5)6)15(13)11(3)4)26(24,25)17-18-9-20(19-17)21(22)23/h7-12H,1-6H3.
What are the key properties of 1-nitro-3-[2,3,4-tri(propan-2-yl)phenyl]sulfonyl-1,2,4-triazole?
1-nitro-3-[2,3,4-tri(propan-2-yl)phenyl]sulfonyl-1,2,4-triazole has a molecular weight of 380.47 g/mol, XLogP of 3.52, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-nitro-3-[2,3,4-tri(propan-2-yl)phenyl]sulfonyl-1,2,4-triazole is sourced from PubChem (CID 21462464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).