4-cyclopropyl-5-(3-methylbutyl)-1,2,4-triazole-3-sulfonyl fluoride

C10H16FN3O2S — CID 165488319

IUPAC4-cyclopropyl-5-(3-methylbutyl)-1,2,4-triazole-3-sulfonyl fluoride
SMILESCC(C)CCc1nnc(S(=O)(=O)F)n1C1CC1
InChIInChI=1S/C10H16FN3O2S/c1-7(2)3-6-9-12-13-10(17(11,15)16)14(9)8-4-5-8/h7-8H,3-6H2,1-2H3
InChIKeyZRMARAWNCQCNST-UHFFFAOYSA-N
MW261.32 g/mol
LogP1.86
Rot. Bonds5

About 4-cyclopropyl-5-(3-methylbutyl)-1,2,4-triazole-3-sulfonyl fluoride

4-cyclopropyl-5-(3-methylbutyl)-1,2,4-triazole-3-sulfonyl fluoride (PubChem CID 165488319) has the molecular formula C10H16FN3O2S and a molecular weight of 261.32 g/mol. Its IUPAC name is 4-cyclopropyl-5-(3-methylbutyl)-1,2,4-triazole-3-sulfonyl fluoride.

Molecular Properties

Compound Name4-cyclopropyl-5-(3-methylbutyl)-1,2,4-triazole-3-sulfonyl fluoride
PubChem CID165488319
Molecular FormulaC10H16FN3O2S
Molecular Weight261.32 g/mol
Exact Mass261.09
IUPAC Name4-cyclopropyl-5-(3-methylbutyl)-1,2,4-triazole-3-sulfonyl fluoride
SMILESCC(C)CCc1nnc(S(=O)(=O)F)n1C1CC1
InChIInChI=1S/C10H16FN3O2S/c1-7(2)3-6-9-12-13-10(17(11,15)16)14(9)8-4-5-8/h7-8H,3-6H2,1-2H3
InChIKeyZRMARAWNCQCNST-UHFFFAOYSA-N
XLogP1.86
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-cyclopropyl-5-(2-methylpropyl)-1,2,4-triazole-3-sulfonyl fluoride
CID 165466296
5-butyl-4-cyclopropyl-1,2,4-triazole-3-sulfonyl fluoride
CID 165466298
4-cyclopropyl-5-pentyl-1,2,4-triazole-3-sulfonyl fluoride
CID 165476772
5-butan-2-yl-4-cyclopropyl-1,2,4-triazole-3-sulfonyl fluoride
CID 165465910
2-[[4-cyclopropyl-5-(3-methylbutyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 113300697
3-[4-cyclopropyl-5-(3-methylbutyl)-1,2,4-triazol-3-yl]-N-phenylpropanamide
CID 90130787
3-[4-cyclopropyl-5-(3-methylbutyl)-1,2,4-triazol-3-yl]-N-(2,6-dimethylphenyl)propanamide
CID 74222100
1-(2-chlorophenyl)-4-[4-cyclopropyl-5-(3-methylbutyl)-1,2,4-triazol-3-yl]butan-2-one
CID 147308247
3-[4-cyclopropyl-5-(3-methylbutyl)-1,2,4-triazol-3-yl]-N-(2-methylphenyl)propanamide
CID 90130853
4-[4-cyclopropyl-5-(3-methylbutyl)-1,2,4-triazol-3-yl]-1-(2,3-dihydro-1H-inden-1-yl)butan-2-one
CID 159050202
3-[4-cyclopropyl-5-(3-methylbutyl)-1,2,4-triazol-3-yl]-N-(3,4-dichloro-2-methylphenyl)propanamide
CID 121345674
4-cyclopropyl-5-[(3-ethoxycyclobutyl)methyl]-1,2,4-triazole-3-sulfonyl chloride
CID 103167663

Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-5-(3-methylbutyl)-1,2,4-triazole-3-sulfonyl fluoride?
The IUPAC name of 4-cyclopropyl-5-(3-methylbutyl)-1,2,4-triazole-3-sulfonyl fluoride (CID 165488319) is 4-cyclopropyl-5-(3-methylbutyl)-1,2,4-triazole-3-sulfonyl fluoride.
What is the SMILES notation for 4-cyclopropyl-5-(3-methylbutyl)-1,2,4-triazole-3-sulfonyl fluoride?
The canonical SMILES for 4-cyclopropyl-5-(3-methylbutyl)-1,2,4-triazole-3-sulfonyl fluoride is CC(C)CCc1nnc(S(=O)(=O)F)n1C1CC1.
What is the InChIKey of 4-cyclopropyl-5-(3-methylbutyl)-1,2,4-triazole-3-sulfonyl fluoride?
The InChIKey is ZRMARAWNCQCNST-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16FN3O2S/c1-7(2)3-6-9-12-13-10(17(11,15)16)14(9)8-4-5-8/h7-8H,3-6H2,1-2H3.
What are the key properties of 4-cyclopropyl-5-(3-methylbutyl)-1,2,4-triazole-3-sulfonyl fluoride?
4-cyclopropyl-5-(3-methylbutyl)-1,2,4-triazole-3-sulfonyl fluoride has a molecular weight of 261.32 g/mol, XLogP of 1.86, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-5-(3-methylbutyl)-1,2,4-triazole-3-sulfonyl fluoride is sourced from PubChem (CID 165488319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).