5-heptyl-4-propan-2-yl-1,2,4-triazole-3-sulfonamide

C12H24N4O2S — CID 113366295

IUPAC5-heptyl-4-propan-2-yl-1,2,4-triazole-3-sulfonamide
SMILESCCCCCCCc1nnc(S(N)(=O)=O)n1C(C)C
InChIInChI=1S/C12H24N4O2S/c1-4-5-6-7-8-9-11-14-15-12(19(13,17)18)16(11)10(2)3/h10H,4-9H2,1-3H3,(H2,13,17,18)
InChIKeyOTARVHGYRVCWQW-UHFFFAOYSA-N
MW288.42 g/mol
LogP2.02
Rot. Bonds8

About 5-heptyl-4-propan-2-yl-1,2,4-triazole-3-sulfonamide

5-heptyl-4-propan-2-yl-1,2,4-triazole-3-sulfonamide (PubChem CID 113366295) has the molecular formula C12H24N4O2S and a molecular weight of 288.42 g/mol. Its IUPAC name is 5-heptyl-4-propan-2-yl-1,2,4-triazole-3-sulfonamide.

Molecular Properties

Compound Name5-heptyl-4-propan-2-yl-1,2,4-triazole-3-sulfonamide
PubChem CID113366295
Molecular FormulaC12H24N4O2S
Molecular Weight288.42 g/mol
Exact Mass288.16
IUPAC Name5-heptyl-4-propan-2-yl-1,2,4-triazole-3-sulfonamide
SMILESCCCCCCCc1nnc(S(N)(=O)=O)n1C(C)C
InChIInChI=1S/C12H24N4O2S/c1-4-5-6-7-8-9-11-14-15-12(19(13,17)18)16(11)10(2)3/h10H,4-9H2,1-3H3,(H2,13,17,18)
InChIKeyOTARVHGYRVCWQW-UHFFFAOYSA-N
XLogP2.02
TPSA90.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.42
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-heptyl-4-propan-2-yl-1,2,4-triazole-3-sulfonamide?
The IUPAC name of 5-heptyl-4-propan-2-yl-1,2,4-triazole-3-sulfonamide (CID 113366295) is 5-heptyl-4-propan-2-yl-1,2,4-triazole-3-sulfonamide.
What is the SMILES notation for 5-heptyl-4-propan-2-yl-1,2,4-triazole-3-sulfonamide?
The canonical SMILES for 5-heptyl-4-propan-2-yl-1,2,4-triazole-3-sulfonamide is CCCCCCCc1nnc(S(N)(=O)=O)n1C(C)C.
What is the InChIKey of 5-heptyl-4-propan-2-yl-1,2,4-triazole-3-sulfonamide?
The InChIKey is OTARVHGYRVCWQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N4O2S/c1-4-5-6-7-8-9-11-14-15-12(19(13,17)18)16(11)10(2)3/h10H,4-9H2,1-3H3,(H2,13,17,18).
What are the key properties of 5-heptyl-4-propan-2-yl-1,2,4-triazole-3-sulfonamide?
5-heptyl-4-propan-2-yl-1,2,4-triazole-3-sulfonamide has a molecular weight of 288.42 g/mol, XLogP of 2.02, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-heptyl-4-propan-2-yl-1,2,4-triazole-3-sulfonamide is sourced from PubChem (CID 113366295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).