(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl-trifluoroboranuide

C9H12BF3N3S- — CID 55233986

IUPAC(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl-trifluoroboranuide
SMILESF[B-](F)(F)CSc1nnc(C2CC2)n1C1CC1
InChIInChI=1S/C9H12BF3N3S/c11-10(12,13)5-17-9-15-14-8(6-1-2-6)16(9)7-3-4-7/h6-7H,1-5H2/q-1
InChIKeyPKRAKXVOBJIRSU-UHFFFAOYSA-N
MW262.09 g/mol
LogP2.97
Rot. Bonds5

About (4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl-trifluoroboranuide

(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl-trifluoroboranuide (PubChem CID 55233986) has the molecular formula C9H12BF3N3S- and a molecular weight of 262.09 g/mol. Its IUPAC name is (4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl-trifluoroboranuide.

Molecular Properties

Compound Name(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl-trifluoroboranuide
PubChem CID55233986
Molecular FormulaC9H12BF3N3S-
Molecular Weight262.09 g/mol
Exact Mass262.08
IUPAC Name(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl-trifluoroboranuide
SMILESF[B-](F)(F)CSc1nnc(C2CC2)n1C1CC1
InChIInChI=1S/C9H12BF3N3S/c11-10(12,13)5-17-9-15-14-8(6-1-2-6)16(9)7-3-4-7/h6-7H,1-5H2/q-1
InChIKeyPKRAKXVOBJIRSU-UHFFFAOYSA-N
XLogP2.97
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.09
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl-trifluoroboranuide?
The IUPAC name of (4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl-trifluoroboranuide (CID 55233986) is (4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl-trifluoroboranuide.
What is the SMILES notation for (4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl-trifluoroboranuide?
The canonical SMILES for (4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl-trifluoroboranuide is F[B-](F)(F)CSc1nnc(C2CC2)n1C1CC1.
What is the InChIKey of (4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl-trifluoroboranuide?
The InChIKey is PKRAKXVOBJIRSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BF3N3S/c11-10(12,13)5-17-9-15-14-8(6-1-2-6)16(9)7-3-4-7/h6-7H,1-5H2/q-1.
What are the key properties of (4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl-trifluoroboranuide?
(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl-trifluoroboranuide has a molecular weight of 262.09 g/mol, XLogP of 2.97, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl-trifluoroboranuide is sourced from PubChem (CID 55233986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).