4-cyclopropyl-5-pentyl-1,2,4-triazole-3-sulfonyl fluoride

C10H16FN3O2S — CID 165476772

IUPAC4-cyclopropyl-5-pentyl-1,2,4-triazole-3-sulfonyl fluoride
SMILESCCCCCc1nnc(S(=O)(=O)F)n1C1CC1
InChIInChI=1S/C10H16FN3O2S/c1-2-3-4-5-9-12-13-10(17(11,15)16)14(9)8-6-7-8/h8H,2-7H2,1H3
InChIKeyJOHJWCQJTXKRFP-UHFFFAOYSA-N
MW261.32 g/mol
LogP2.00
Rot. Bonds6

About 4-cyclopropyl-5-pentyl-1,2,4-triazole-3-sulfonyl fluoride

4-cyclopropyl-5-pentyl-1,2,4-triazole-3-sulfonyl fluoride (PubChem CID 165476772) has the molecular formula C10H16FN3O2S and a molecular weight of 261.32 g/mol. Its IUPAC name is 4-cyclopropyl-5-pentyl-1,2,4-triazole-3-sulfonyl fluoride.

Molecular Properties

Compound Name4-cyclopropyl-5-pentyl-1,2,4-triazole-3-sulfonyl fluoride
PubChem CID165476772
Molecular FormulaC10H16FN3O2S
Molecular Weight261.32 g/mol
Exact Mass261.09
IUPAC Name4-cyclopropyl-5-pentyl-1,2,4-triazole-3-sulfonyl fluoride
SMILESCCCCCc1nnc(S(=O)(=O)F)n1C1CC1
InChIInChI=1S/C10H16FN3O2S/c1-2-3-4-5-9-12-13-10(17(11,15)16)14(9)8-6-7-8/h8H,2-7H2,1H3
InChIKeyJOHJWCQJTXKRFP-UHFFFAOYSA-N
XLogP2.00
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 52.00
H-Bond Donors ≤ 50
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 4-cyclopropyl-5-pentyl-1,2,4-triazole-3-sulfonyl fluoride?
The IUPAC name of 4-cyclopropyl-5-pentyl-1,2,4-triazole-3-sulfonyl fluoride (CID 165476772) is 4-cyclopropyl-5-pentyl-1,2,4-triazole-3-sulfonyl fluoride.
What is the SMILES notation for 4-cyclopropyl-5-pentyl-1,2,4-triazole-3-sulfonyl fluoride?
The canonical SMILES for 4-cyclopropyl-5-pentyl-1,2,4-triazole-3-sulfonyl fluoride is CCCCCc1nnc(S(=O)(=O)F)n1C1CC1.
What is the InChIKey of 4-cyclopropyl-5-pentyl-1,2,4-triazole-3-sulfonyl fluoride?
The InChIKey is JOHJWCQJTXKRFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16FN3O2S/c1-2-3-4-5-9-12-13-10(17(11,15)16)14(9)8-6-7-8/h8H,2-7H2,1H3.
What are the key properties of 4-cyclopropyl-5-pentyl-1,2,4-triazole-3-sulfonyl fluoride?
4-cyclopropyl-5-pentyl-1,2,4-triazole-3-sulfonyl fluoride has a molecular weight of 261.32 g/mol, XLogP of 2.00, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-5-pentyl-1,2,4-triazole-3-sulfonyl fluoride is sourced from PubChem (CID 165476772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).