3-[2-(bromomethyl)-3,3-dimethylbutyl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one

C12H20BrN3OS — CID 65016544

IUPAC3-[2-(bromomethyl)-3,3-dimethylbutyl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
SMILESCC(C)(C)C(CBr)CSc1n[nH]c(=O)n1C1CC1
InChIInChI=1S/C12H20BrN3OS/c1-12(2,3)8(6-13)7-18-11-15-14-10(17)16(11)9-4-5-9/h8-9H,4-7H2,1-3H3,(H,14,17)
InChIKeyBFLMPVPOBCCFIV-UHFFFAOYSA-N
MW334.28 g/mol
LogP3.06
Rot. Bonds5

About 3-[2-(bromomethyl)-3,3-dimethylbutyl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one

3-[2-(bromomethyl)-3,3-dimethylbutyl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one (PubChem CID 65016544) has the molecular formula C12H20BrN3OS and a molecular weight of 334.28 g/mol. Its IUPAC name is 3-[2-(bromomethyl)-3,3-dimethylbutyl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[2-(bromomethyl)-3,3-dimethylbutyl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
PubChem CID65016544
Molecular FormulaC12H20BrN3OS
Molecular Weight334.28 g/mol
Exact Mass333.05
IUPAC Name3-[2-(bromomethyl)-3,3-dimethylbutyl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
SMILESCC(C)(C)C(CBr)CSc1n[nH]c(=O)n1C1CC1
InChIInChI=1S/C12H20BrN3OS/c1-12(2,3)8(6-13)7-18-11-15-14-10(17)16(11)9-4-5-9/h8-9H,4-7H2,1-3H3,(H,14,17)
InChIKeyBFLMPVPOBCCFIV-UHFFFAOYSA-N
XLogP3.06
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.28
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(bromomethyl)-3,3-dimethylbutyl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[2-(bromomethyl)-3,3-dimethylbutyl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one (CID 65016544) is 3-[2-(bromomethyl)-3,3-dimethylbutyl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[2-(bromomethyl)-3,3-dimethylbutyl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[2-(bromomethyl)-3,3-dimethylbutyl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one is CC(C)(C)C(CBr)CSc1n[nH]c(=O)n1C1CC1.
What is the InChIKey of 3-[2-(bromomethyl)-3,3-dimethylbutyl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one?
The InChIKey is BFLMPVPOBCCFIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20BrN3OS/c1-12(2,3)8(6-13)7-18-11-15-14-10(17)16(11)9-4-5-9/h8-9H,4-7H2,1-3H3,(H,14,17).
What are the key properties of 3-[2-(bromomethyl)-3,3-dimethylbutyl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one?
3-[2-(bromomethyl)-3,3-dimethylbutyl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one has a molecular weight of 334.28 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(bromomethyl)-3,3-dimethylbutyl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 65016544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).